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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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_1_MMP8-d657d35e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siRNA_1_MMP8-d657d35e/inputs/seq.fa: 2 curr_seq: _UUUCGUAGGUAAUUCUCAGCA_ curr_seq: _CUGAGAAUUACCUACGAAAAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCGUAGGUAAUUCUCAGCA chainId: B, chainSeq: CUGAGAAUUACCUACGAAAAU 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: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -104.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377149 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 63.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -245.899818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.899818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.899818 (E_RNA) where: Base-Base interactions energy: -123.455 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.093 local terms energy: -122.352043 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -210.719113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.719113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.719113 (E_RNA) where: Base-Base interactions energy: -81.577 where: short stacking energy: -81.445 Base-Backbone interact. energy: 0.092 local terms energy: -129.234228 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -194.607830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.607830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.607830 (E_RNA) where: Base-Base interactions energy: -72.698 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.368 local terms energy: -121.550327 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -190.231006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.231006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.231006 (E_RNA) where: Base-Base interactions energy: -83.370 where: short stacking energy: -66.091 Base-Backbone interact. energy: -0.053 local terms energy: -106.808332 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -169.858760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.858760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.858760 (E_RNA) where: Base-Base interactions energy: -67.904 where: short stacking energy: -58.765 Base-Backbone interact. energy: -0.108 local terms energy: -102.772798 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -189.521935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.521935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.521935 (E_RNA) where: Base-Base interactions energy: -79.862 where: short stacking energy: -53.230 Base-Backbone interact. energy: -0.570 local terms energy: -109.090007 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -11.227 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -152.424327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.424327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.424327 (E_RNA) where: Base-Base interactions energy: -55.959 where: short stacking energy: -51.580 Base-Backbone interact. energy: -0.117 local terms energy: -96.727671 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -146.165355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.165355 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -37.164 Base-Backbone interact. energy: -0.380 local terms energy: -98.274315 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -140.103606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.103606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.103606 (E_RNA) where: Base-Base interactions energy: -38.832 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.016 local terms energy: -102.890107 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.810910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.810910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.810910 (E_RNA) where: Base-Base interactions energy: -44.325 where: short stacking energy: -42.844 Base-Backbone interact. energy: -0.137 local terms energy: -80.349270 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: 4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -258.485256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.485256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.485256 (E_RNA) where: Base-Base interactions energy: -130.183 where: short stacking energy: -92.302 Base-Backbone interact. energy: -0.179 local terms energy: -128.123103 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.804 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -244.708363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708363 (E_RNA) where: Base-Base interactions energy: -135.592 where: short stacking energy: -81.975 Base-Backbone interact. energy: -0.552 local terms energy: -108.564168 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -184.896486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.896486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.896486 (E_RNA) where: Base-Base interactions energy: -66.912 where: short stacking energy: -57.018 Base-Backbone interact. energy: -0.388 local terms energy: -117.595989 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -14.393 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: 3 Temperature: 1.050000 Total energy: -195.677864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.677864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.677864 (E_RNA) where: Base-Base interactions energy: -96.456 where: short stacking energy: -60.986 Base-Backbone interact. energy: -0.384 local terms energy: -98.873810 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -182.970904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.970904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.970904 (E_RNA) where: Base-Base interactions energy: -84.929 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.405 local terms energy: -98.639639 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -153.621889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.621889 (E_RNA) where: Base-Base interactions energy: -58.713 where: short stacking energy: -51.134 Base-Backbone interact. energy: 0.238 local terms energy: -95.147029 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -160.208888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.208888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.208888 (E_RNA) where: Base-Base interactions energy: -60.374 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.567 local terms energy: -99.267697 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -149.015184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.015184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.015184 (E_RNA) where: Base-Base interactions energy: -56.708 where: short stacking energy: -48.419 Base-Backbone interact. energy: -0.837 local terms energy: -91.470125 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -143.466322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.466322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.466322 (E_RNA) where: Base-Base interactions energy: -69.480 where: short stacking energy: -37.745 Base-Backbone interact. energy: -0.444 local terms energy: -73.541646 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -0.567 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -130.799274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.799274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.799274 (E_RNA) where: Base-Base interactions energy: -41.496 where: short stacking energy: -37.925 Base-Backbone interact. energy: 1.223 local terms energy: -90.526192 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -347.371540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.371540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.371540 (E_RNA) where: Base-Base interactions energy: -215.418 where: short stacking energy: -105.356 Base-Backbone interact. energy: 1.111 local terms energy: -133.552753 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -320.932140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.932140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.932140 (E_RNA) where: Base-Base interactions energy: -205.736 where: short stacking energy: -86.067 Base-Backbone interact. energy: 0.021 local terms energy: -115.979545 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -231.398989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.398989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.398989 (E_RNA) where: Base-Base interactions energy: -125.107 where: short stacking energy: -74.020 Base-Backbone interact. energy: -0.262 local terms energy: -106.030058 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -18.140 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -192.959675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.959675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.959675 (E_RNA) where: Base-Base interactions energy: -83.629 where: short stacking energy: -63.518 Base-Backbone interact. energy: 0.270 local terms energy: -109.600512 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -178.224302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.224302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.224302 (E_RNA) where: Base-Base interactions energy: -67.419 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.268 local terms energy: -110.537110 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -209.607530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.607530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.607530 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -62.883 Base-Backbone interact. energy: 1.314 local terms energy: -115.841497 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -18.914 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -171.358495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.358495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.358495 (E_RNA) where: Base-Base interactions energy: -65.997 where: short stacking energy: -53.696 Base-Backbone interact. energy: -0.228 local terms energy: -106.039926 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -176.119787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.119787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.119787 (E_RNA) where: Base-Base interactions energy: -96.363 where: short stacking energy: -33.911 Base-Backbone interact. energy: 1.791 local terms energy: -81.548046 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -141.845264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.845264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.845264 (E_RNA) where: Base-Base interactions energy: -51.973 where: short stacking energy: -30.394 Base-Backbone interact. energy: 0.055 local terms energy: -89.926828 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -123.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.860207 (E_RNA) where: Base-Base interactions energy: -43.981 where: short stacking energy: -27.452 Base-Backbone interact. energy: -1.116 local terms energy: -78.763148 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -358.038708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.038708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.038708 (E_RNA) where: Base-Base interactions energy: -215.796 where: short stacking energy: -103.909 Base-Backbone interact. energy: -0.438 local terms energy: -142.165978 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -362.475506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.475506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.475506 (E_RNA) where: Base-Base interactions energy: -242.083 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.571 local terms energy: -119.821674 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -280.658999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.658999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658999 (E_RNA) where: Base-Base interactions energy: -165.985 where: short stacking energy: -94.404 Base-Backbone interact. energy: 0.268 local terms energy: -114.941572 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -216.155449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.155449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.155449 (E_RNA) where: Base-Base interactions energy: -101.197 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.240 local terms energy: -114.718522 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -191.140374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.140374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.140374 (E_RNA) where: Base-Base interactions energy: -97.452 where: short stacking energy: -51.580 Base-Backbone interact. energy: 2.223 local terms energy: -95.911854 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -205.204738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.204738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.204738 (E_RNA) where: Base-Base interactions energy: -107.338 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.770 local terms energy: -97.096783 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -144.813831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.813831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.813831 (E_RNA) where: Base-Base interactions energy: -43.722 where: short stacking energy: -40.342 Base-Backbone interact. energy: -0.823 local terms energy: -100.268854 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -171.531711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.531711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.531711 (E_RNA) where: Base-Base interactions energy: -98.260 where: short stacking energy: -40.535 Base-Backbone interact. energy: 1.065 local terms energy: -74.336420 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: 4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -130.102198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.102198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.102198 (E_RNA) where: Base-Base interactions energy: -36.894 where: short stacking energy: -28.306 Base-Backbone interact. energy: -0.634 local terms energy: -92.574252 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -1.947 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -118.201413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.201413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.201413 (E_RNA) where: Base-Base interactions energy: -29.694 where: short stacking energy: -28.241 Base-Backbone interact. energy: -0.857 local terms energy: -87.650345 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: 4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -374.324831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.324831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.324831 (E_RNA) where: Base-Base interactions energy: -238.578 where: short stacking energy: -111.194 Base-Backbone interact. energy: -0.547 local terms energy: -135.199794 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -348.567294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.567294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.567294 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -94.603 Base-Backbone interact. energy: 0.761 local terms energy: -129.739912 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -21.813 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: 6 Temperature: 1.000000 Total energy: -314.739163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.739163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.739163 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -98.876 Base-Backbone interact. energy: -2.142 local terms energy: -131.532932 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -248.817018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.817018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.817018 (E_RNA) where: Base-Base interactions energy: -129.075 where: short stacking energy: -63.739 Base-Backbone interact. energy: 0.044 local terms energy: -119.786500 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -13.166 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -226.031612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.031612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.031612 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.224 local terms energy: -107.991788 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -15.097 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -186.919537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.919537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.919537 (E_RNA) where: Base-Base interactions energy: -83.116 where: short stacking energy: -45.543 Base-Backbone interact. energy: 0.215 local terms energy: -104.018934 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -202.798264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.798264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.798264 (E_RNA) where: Base-Base interactions energy: -106.999 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.712 local terms energy: -95.087396 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -146.650001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.650001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.650001 (E_RNA) where: Base-Base interactions energy: -60.050 where: short stacking energy: -42.381 Base-Backbone interact. energy: -0.517 local terms energy: -86.082877 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: 0.334 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -146.054984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.054984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.054984 (E_RNA) where: Base-Base interactions energy: -79.129 where: short stacking energy: -53.576 Base-Backbone interact. energy: 2.220 local terms energy: -69.146310 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: 1.816 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: 6 Temperature: 1.350000 Total energy: -132.634803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.634803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.634803 (E_RNA) where: Base-Base interactions energy: -47.895 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.622 local terms energy: -84.117814 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -12.912 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -361.977020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.977020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.977020 (E_RNA) where: Base-Base interactions energy: -231.397 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.269 local terms energy: -130.311206 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -26.182 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -374.555273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.555273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.555273 (E_RNA) where: Base-Base interactions energy: -243.046 where: short stacking energy: -101.528 Base-Backbone interact. energy: -1.521 local terms energy: -129.988356 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -20.600 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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -297.834060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.834060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.834060 (E_RNA) where: Base-Base interactions energy: -178.742 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.139 local terms energy: -118.952924 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -19.234 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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -279.422810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.422810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.422810 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -60.846 Base-Backbone interact. energy: 1.538 local terms energy: -122.487718 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.155 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -257.993243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.993243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.993243 (E_RNA) where: Base-Base interactions energy: -147.656 where: short stacking energy: -90.907 Base-Backbone interact. energy: 0.738 local terms energy: -111.075961 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -18.202 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: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -235.117974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.117974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.117974 (E_RNA) where: Base-Base interactions energy: -132.536 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.363 local terms energy: -102.219123 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -14.246 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: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -182.197474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.197474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.197474 (E_RNA) where: Base-Base interactions energy: -91.944 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.596 local terms energy: -89.657645 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -17.344 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -140.368745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.368745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.368745 (E_RNA) where: Base-Base interactions energy: -75.816 where: short stacking energy: -41.411 Base-Backbone interact. energy: -0.336 local terms energy: -64.216275 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -3.321 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -134.865779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.865779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.865779 (E_RNA) where: Base-Base interactions energy: -43.519 where: short stacking energy: -39.879 Base-Backbone interact. energy: -0.271 local terms energy: -91.075162 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -2.281 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: 7 Temperature: 1.350000 Total energy: -112.211374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.211374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.211374 (E_RNA) where: Base-Base interactions energy: -40.682 where: short stacking energy: -38.384 Base-Backbone interact. energy: -1.014 local terms energy: -70.515265 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: 4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -415.594500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.594500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.594500 (E_RNA) where: Base-Base interactions energy: -282.870 where: short stacking energy: -114.028 Base-Backbone interact. energy: -2.160 local terms energy: -130.564958 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -20.586 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -346.197946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.197946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.197946 (E_RNA) where: Base-Base interactions energy: -212.787 where: short stacking energy: -105.174 Base-Backbone interact. energy: -1.481 local terms energy: -131.930877 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -332.769605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.769605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.769605 (E_RNA) where: Base-Base interactions energy: -220.432 where: short stacking energy: -90.886 Base-Backbone interact. energy: 1.302 local terms energy: -113.639080 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -24.376 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: 8 Temperature: 1.050000 Total energy: -238.584809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.584809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.584809 (E_RNA) where: Base-Base interactions energy: -132.970 where: short stacking energy: -66.932 Base-Backbone interact. energy: -0.474 local terms energy: -105.140770 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -257.751107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.751107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.751107 (E_RNA) where: Base-Base interactions energy: -150.110 where: short stacking energy: -79.848 Base-Backbone interact. energy: -0.810 local terms energy: -106.830898 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -234.053383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.053383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.053383 (E_RNA) where: Base-Base interactions energy: -123.340 where: short stacking energy: -70.700 Base-Backbone interact. energy: 0.565 local terms energy: -111.278481 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -15.076 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -250.695051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.695051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.695051 (E_RNA) where: Base-Base interactions energy: -146.398 where: short stacking energy: -67.518 Base-Backbone interact. energy: 0.374 local terms energy: -104.671467 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -148.979150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.979150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.979150 (E_RNA) where: Base-Base interactions energy: -57.217 where: short stacking energy: -53.558 Base-Backbone interact. energy: -0.415 local terms energy: -91.347190 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -142.116105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.116105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.116105 (E_RNA) where: Base-Base interactions energy: -59.098 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.614 local terms energy: -82.524290 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -125.520947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.520947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.520947 (E_RNA) where: Base-Base interactions energy: -55.798 where: short stacking energy: -30.465 Base-Backbone interact. energy: 1.441 local terms energy: -71.164235 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -413.084024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.084024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.084024 (E_RNA) where: Base-Base interactions energy: -267.115 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.549 local terms energy: -145.419968 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -29.707 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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -361.489830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.489830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.489830 (E_RNA) where: Base-Base interactions energy: -230.121 where: short stacking energy: -96.273 Base-Backbone interact. energy: -1.008 local terms energy: -130.360784 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -24.819 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -337.112376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.112376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.112376 (E_RNA) where: Base-Base interactions energy: -197.971 where: short stacking energy: -103.811 Base-Backbone interact. energy: -1.346 local terms energy: -137.795774 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -299.079043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.079043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.079043 (E_RNA) where: Base-Base interactions energy: -188.970 where: short stacking energy: -95.567 Base-Backbone interact. energy: 1.160 local terms energy: -111.268992 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -262.714381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.714381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.714381 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.438 local terms energy: -101.580913 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -274.242342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.242342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.242342 (E_RNA) where: Base-Base interactions energy: -166.093 where: short stacking energy: -73.251 Base-Backbone interact. energy: -1.047 local terms energy: -107.102354 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -14.203 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -221.999968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.999968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.999968 (E_RNA) where: Base-Base interactions energy: -122.648 where: short stacking energy: -47.468 Base-Backbone interact. energy: 1.429 local terms energy: -100.781688 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -137.639081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.639081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.639081 (E_RNA) where: Base-Base interactions energy: -48.620 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.209 local terms energy: -88.810194 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -132.268481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.268481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.268481 (E_RNA) where: Base-Base interactions energy: -40.250 where: short stacking energy: -34.061 Base-Backbone interact. energy: -2.321 local terms energy: -89.697535 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -125.792269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.792269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.792269 (E_RNA) where: Base-Base interactions energy: -42.489 where: short stacking energy: -30.026 Base-Backbone interact. energy: -1.274 local terms energy: -82.030119 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: 4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -427.637015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.637015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.637015 (E_RNA) where: Base-Base interactions energy: -279.401 where: short stacking energy: -114.567 Base-Backbone interact. energy: -1.380 local terms energy: -146.856023 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -29.438 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -360.689864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.689864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.689864 (E_RNA) where: Base-Base interactions energy: -226.909 where: short stacking energy: -99.620 Base-Backbone interact. energy: -0.418 local terms energy: -133.363790 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -323.952618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.952618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.952618 (E_RNA) where: Base-Base interactions energy: -198.818 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.089 local terms energy: -125.045674 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -284.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.149411 (E_RNA) where: Base-Base interactions energy: -172.871 where: short stacking energy: -84.771 Base-Backbone interact. energy: -0.399 local terms energy: -110.879720 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -279.393806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.393806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.393806 (E_RNA) where: Base-Base interactions energy: -169.011 where: short stacking energy: -58.433 Base-Backbone interact. energy: -0.737 local terms energy: -109.645386 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -245.053500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.053500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.053500 (E_RNA) where: Base-Base interactions energy: -152.442 where: short stacking energy: -65.089 Base-Backbone interact. energy: -1.307 local terms energy: -91.304011 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -4.442 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -273.651013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.651013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.651013 (E_RNA) where: Base-Base interactions energy: -165.176 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.175 local terms energy: -108.300364 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -153.922381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.922381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.922381 (E_RNA) where: Base-Base interactions energy: -63.915 where: short stacking energy: -50.143 Base-Backbone interact. energy: 2.341 local terms energy: -92.348377 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -129.594072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.594072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.594072 (E_RNA) where: Base-Base interactions energy: -47.118 where: short stacking energy: -40.899 Base-Backbone interact. energy: -0.227 local terms energy: -82.248854 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -156.846587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.846587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.846587 (E_RNA) where: Base-Base interactions energy: -68.668 where: short stacking energy: -52.163 Base-Backbone interact. energy: -0.430 local terms energy: -87.748465 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -7.354 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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -435.816294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.816294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.816294 (E_RNA) where: Base-Base interactions energy: -297.347 where: short stacking energy: -116.294 Base-Backbone interact. energy: -1.032 local terms energy: -137.436475 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -332.600078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.600078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.600078 (E_RNA) where: Base-Base interactions energy: -201.893 where: short stacking energy: -92.459 Base-Backbone interact. energy: 0.255 local terms energy: -130.961581 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -25.358 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -303.364638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.364638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.364638 (E_RNA) where: Base-Base interactions energy: -192.178 where: short stacking energy: -86.623 Base-Backbone interact. energy: -0.145 local terms energy: -111.041870 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -20.909 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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -292.964222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.964222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.964222 (E_RNA) where: Base-Base interactions energy: -177.136 where: short stacking energy: -84.440 Base-Backbone interact. energy: -2.461 local terms energy: -113.367405 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -291.110758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.110758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.110758 (E_RNA) where: Base-Base interactions energy: -179.793 where: short stacking energy: -84.998 Base-Backbone interact. energy: 1.351 local terms energy: -112.668010 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -287.048465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.048465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.048465 (E_RNA) where: Base-Base interactions energy: -180.514 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.693 local terms energy: -105.841227 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -218.511768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.511768 (E_RNA) where: Base-Base interactions energy: -130.259 where: short stacking energy: -64.083 Base-Backbone interact. energy: 0.087 local terms energy: -88.339694 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -138.144523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.144523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.144523 (E_RNA) where: Base-Base interactions energy: -61.185 where: short stacking energy: -38.223 Base-Backbone interact. energy: -0.389 local terms energy: -76.570744 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -143.831192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.831192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.831192 (E_RNA) where: Base-Base interactions energy: -61.556 where: short stacking energy: -36.363 Base-Backbone interact. energy: -0.359 local terms energy: -83.848815 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -126.099694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.099694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.099694 (E_RNA) where: Base-Base interactions energy: -48.168 where: short stacking energy: -32.294 Base-Backbone interact. energy: 0.618 local terms energy: -78.549479 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: 3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -422.513366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.513366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.513366 (E_RNA) where: Base-Base interactions energy: -282.351 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.602 local terms energy: -139.560754 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -329.648077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.648077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.648077 (E_RNA) where: Base-Base interactions energy: -185.157 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.288 local terms energy: -144.203280 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -309.160072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.160072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.160072 (E_RNA) where: Base-Base interactions energy: -191.943 where: short stacking energy: -93.998 Base-Backbone interact. energy: -0.191 local terms energy: -117.026761 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -19.307 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -313.233498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.233498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.233498 (E_RNA) where: Base-Base interactions energy: -202.544 where: short stacking energy: -86.887 Base-Backbone interact. energy: -0.231 local terms energy: -110.458496 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -296.319304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.319304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.319304 (E_RNA) where: Base-Base interactions energy: -186.287 where: short stacking energy: -89.523 Base-Backbone interact. energy: -0.984 local terms energy: -109.048654 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.464 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -327.439394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.439394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.439394 (E_RNA) where: Base-Base interactions energy: -210.188 where: short stacking energy: -93.496 Base-Backbone interact. energy: 0.022 local terms energy: -117.273322 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -247.292683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.292683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.292683 (E_RNA) where: Base-Base interactions energy: -146.605 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.431 local terms energy: -100.256634 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -6.716 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -151.250459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.250459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.250459 (E_RNA) where: Base-Base interactions energy: -59.704 where: short stacking energy: -48.174 Base-Backbone interact. energy: -0.391 local terms energy: -91.155109 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: 0.915 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: 12 Temperature: 1.300000 Total energy: -134.960135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.960135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.960135 (E_RNA) where: Base-Base interactions energy: -54.543 where: short stacking energy: -37.925 Base-Backbone interact. energy: -0.776 local terms energy: -79.641573 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: 0.928 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -124.288032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.288032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.288032 (E_RNA) where: Base-Base interactions energy: -38.678 where: short stacking energy: -20.774 Base-Backbone interact. energy: -0.949 local terms energy: -85.241577 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: 9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -439.346013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.346013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.346013 (E_RNA) where: Base-Base interactions energy: -297.973 where: short stacking energy: -124.671 Base-Backbone interact. energy: -1.003 local terms energy: -140.370262 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -34.909 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: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -336.818110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.818110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.818110 (E_RNA) where: Base-Base interactions energy: -207.793 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.304 local terms energy: -128.720912 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -23.760 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: 13 Temperature: 1.000000 Total energy: -294.440007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.440007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.440007 (E_RNA) where: Base-Base interactions energy: -170.923 where: short stacking energy: -93.088 Base-Backbone interact. energy: -1.092 local terms energy: -122.425282 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -24.707 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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -313.893644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.893644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.893644 (E_RNA) where: Base-Base interactions energy: -196.072 where: short stacking energy: -98.998 Base-Backbone interact. energy: 0.197 local terms energy: -118.507466 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -301.687310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.687310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.687310 (E_RNA) where: Base-Base interactions energy: -189.617 where: short stacking energy: -87.897 Base-Backbone interact. energy: -0.168 local terms energy: -111.902393 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -339.609854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.609854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.609854 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -86.481 Base-Backbone interact. energy: -0.631 local terms energy: -106.529653 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -213.700299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.700299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.700299 (E_RNA) where: Base-Base interactions energy: -127.428 where: short stacking energy: -51.079 Base-Backbone interact. energy: -2.036 local terms energy: -84.235372 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: 2.053 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -158.693314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.693314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.693314 (E_RNA) where: Base-Base interactions energy: -65.747 where: short stacking energy: -55.250 Base-Backbone interact. energy: -0.101 local terms energy: -93.016631 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.469 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: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -146.792274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.792274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.792274 (E_RNA) where: Base-Base interactions energy: -57.130 where: short stacking energy: -48.998 Base-Backbone interact. energy: 0.060 local terms energy: -89.722872 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 0.452 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -161.698569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.698569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.698569 (E_RNA) where: Base-Base interactions energy: -83.494 where: short stacking energy: -27.868 Base-Backbone interact. energy: -0.472 local terms energy: -77.733077 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: 10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -433.155414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.155414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.155414 (E_RNA) where: Base-Base interactions energy: -284.165 where: short stacking energy: -98.914 Base-Backbone interact. energy: -1.381 local terms energy: -147.609344 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -29.539 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -320.732034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.732034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.732034 (E_RNA) where: Base-Base interactions energy: -194.161 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.717 local terms energy: -125.853930 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -20.581 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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -325.993767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.993767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.993767 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -100.101 Base-Backbone interact. energy: -0.029 local terms energy: -121.900289 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -29.203 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -282.832457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.832457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.832457 (E_RNA) where: Base-Base interactions energy: -181.043 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.410 local terms energy: -101.379362 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -385.580670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.580670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.580670 (E_RNA) where: Base-Base interactions energy: -264.349 where: short stacking energy: -110.750 Base-Backbone interact. energy: 0.841 local terms energy: -122.072510 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -298.820006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.820006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.820006 (E_RNA) where: Base-Base interactions energy: -189.619 where: short stacking energy: -78.402 Base-Backbone interact. energy: 1.286 local terms energy: -110.486989 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -19.053 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: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -259.704359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.704359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.704359 (E_RNA) where: Base-Base interactions energy: -153.746 where: short stacking energy: -74.236 Base-Backbone interact. energy: -0.269 local terms energy: -105.689055 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -16.209 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -137.777431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.777431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.777431 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -46.880 Base-Backbone interact. energy: 0.217 local terms energy: -91.579191 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -222.405455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.405455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.405455 (E_RNA) where: Base-Base interactions energy: -122.774 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.918 local terms energy: -98.713487 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -124.968519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.968519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.968519 (E_RNA) where: Base-Base interactions energy: -38.988 where: short stacking energy: -29.481 Base-Backbone interact. energy: 0.765 local terms energy: -87.001732 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: 3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -424.816348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.816348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.816348 (E_RNA) where: Base-Base interactions energy: -282.370 where: short stacking energy: -116.158 Base-Backbone interact. energy: -1.054 local terms energy: -141.391746 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -347.904189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.904189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.904189 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -112.157 Base-Backbone interact. energy: 0.436 local terms energy: -127.251526 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -29.949 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: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -327.250748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.250748 (E_RNA) where: Base-Base interactions energy: -198.975 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.760 local terms energy: -127.515235 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -25.402 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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -433.435744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.435744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.435744 (E_RNA) where: Base-Base interactions energy: -296.970 where: short stacking energy: -119.277 Base-Backbone interact. energy: 0.992 local terms energy: -137.458092 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -30.645 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: 15 Temperature: 1.100000 Total energy: -280.292752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.292752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.292752 (E_RNA) where: Base-Base interactions energy: -174.176 where: short stacking energy: -83.820 Base-Backbone interact. energy: -0.518 local terms energy: -105.861299 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -288.203683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203683 (E_RNA) where: Base-Base interactions energy: -176.671 where: short stacking energy: -81.603 Base-Backbone interact. energy: -0.890 local terms energy: -110.643586 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -16.521 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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -310.933286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.933286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.933286 (E_RNA) where: Base-Base interactions energy: -208.623 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.111 local terms energy: -102.198916 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -20.978 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -247.766208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.766208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.766208 (E_RNA) where: Base-Base interactions energy: -152.827 where: short stacking energy: -58.527 Base-Backbone interact. energy: -2.396 local terms energy: -92.542953 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -145.932103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.932103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.932103 (E_RNA) where: Base-Base interactions energy: -58.172 where: short stacking energy: -43.825 Base-Backbone interact. energy: 0.109 local terms energy: -87.868820 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -124.207652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.207652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.207652 (E_RNA) where: Base-Base interactions energy: -43.773 where: short stacking energy: -34.182 Base-Backbone interact. energy: 0.021 local terms energy: -80.456234 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: 0.210 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -430.938199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.938199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.938199 (E_RNA) where: Base-Base interactions energy: -290.180 where: short stacking energy: -120.174 Base-Backbone interact. energy: -1.534 local terms energy: -139.224436 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -366.020205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.020205 (E_RNA) where: Base-Base interactions energy: -229.086 where: short stacking energy: -121.273 Base-Backbone interact. energy: -0.558 local terms energy: -136.376549 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -429.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.427239 (E_RNA) where: Base-Base interactions energy: -296.119 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.274 local terms energy: -135.062880 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -339.496742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.496742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.496742 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -94.654 Base-Backbone interact. energy: -1.111 local terms energy: -122.878308 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -295.685875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.685875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.685875 (E_RNA) where: Base-Base interactions energy: -178.752 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.524 local terms energy: -116.410363 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -16.827 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -271.217769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.217769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.217769 (E_RNA) where: Base-Base interactions energy: -164.081 where: short stacking energy: -78.831 Base-Backbone interact. energy: -1.077 local terms energy: -106.059439 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -15.373 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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -346.503065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.503065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.503065 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.117 local terms energy: -118.329053 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -280.458506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.458506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.458506 (E_RNA) where: Base-Base interactions energy: -178.193 where: short stacking energy: -81.126 Base-Backbone interact. energy: 0.052 local terms energy: -102.346055 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -142.318405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.318405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.318405 (E_RNA) where: Base-Base interactions energy: -55.586 where: short stacking energy: -48.741 Base-Backbone interact. energy: -0.084 local terms energy: -86.648702 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -137.973965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.973965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.973965 (E_RNA) where: Base-Base interactions energy: -51.023 where: short stacking energy: -42.300 Base-Backbone interact. energy: 0.429 local terms energy: -87.379445 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: 5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -443.222443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.222443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.222443 (E_RNA) where: Base-Base interactions energy: -308.134 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.074 local terms energy: -135.014210 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -456.928997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.928997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.928997 (E_RNA) where: Base-Base interactions energy: -323.515 where: short stacking energy: -138.125 Base-Backbone interact. energy: 2.719 local terms energy: -136.133391 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -32.608 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: 17 Temperature: 1.000000 Total energy: -318.883473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.883473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.883473 (E_RNA) where: Base-Base interactions energy: -194.540 where: short stacking energy: -84.853 Base-Backbone interact. energy: -1.168 local terms energy: -123.175610 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -21.413 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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -339.308913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.308913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.308913 (E_RNA) where: Base-Base interactions energy: -206.099 where: short stacking energy: -92.132 Base-Backbone interact. energy: -0.923 local terms energy: -132.287182 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -283.411645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.411645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.411645 (E_RNA) where: Base-Base interactions energy: -166.119 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.384 local terms energy: -116.908522 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -20.834 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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -341.689910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.689910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.689910 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.350 local terms energy: -118.064993 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.435 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -266.305208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.305208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.305208 (E_RNA) where: Base-Base interactions energy: -169.394 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.313 local terms energy: -96.598190 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -15.907 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -304.347856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.347856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.347856 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -73.482 Base-Backbone interact. energy: -0.400 local terms energy: -110.009027 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -19.251 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: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -124.631504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.631504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.631504 (E_RNA) where: Base-Base interactions energy: -39.305 where: short stacking energy: -28.748 Base-Backbone interact. energy: 0.755 local terms energy: -88.187441 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: 0.423 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -155.144610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.144610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.144610 (E_RNA) where: Base-Base interactions energy: -74.852 where: short stacking energy: -38.886 Base-Backbone interact. energy: 0.224 local terms energy: -80.517086 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: 6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -448.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.382506 (E_RNA) where: Base-Base interactions energy: -314.087 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.903 local terms energy: -133.392001 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -29.336 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: 18 Temperature: 0.950000 Total energy: -458.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.032080 (E_RNA) where: Base-Base interactions energy: -322.526 where: short stacking energy: -131.633 Base-Backbone interact. energy: 1.694 local terms energy: -137.200371 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -359.085635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.085635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.085635 (E_RNA) where: Base-Base interactions energy: -224.489 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.092 local terms energy: -134.505188 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -317.458029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.458029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.458029 (E_RNA) where: Base-Base interactions energy: -204.950 where: short stacking energy: -85.938 Base-Backbone interact. energy: -1.901 local terms energy: -110.606755 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -400.241738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.241738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.241738 (E_RNA) where: Base-Base interactions energy: -276.737 where: short stacking energy: -101.788 Base-Backbone interact. energy: -0.022 local terms energy: -123.483022 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.395 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: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -280.432521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.432521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.432521 (E_RNA) where: Base-Base interactions energy: -176.842 where: short stacking energy: -75.610 Base-Backbone interact. energy: -0.659 local terms energy: -102.931620 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -337.543780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.543780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.543780 (E_RNA) where: Base-Base interactions energy: -234.725 where: short stacking energy: -89.373 Base-Backbone interact. energy: 4.140 local terms energy: -106.958071 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -195.676745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.676745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.676745 (E_RNA) where: Base-Base interactions energy: -109.287 where: short stacking energy: -54.276 Base-Backbone interact. energy: -1.365 local terms energy: -85.024526 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -134.301878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.301878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.301878 (E_RNA) where: Base-Base interactions energy: -42.611 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.799 local terms energy: -92.701426 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: 1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -130.136541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.136541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.136541 (E_RNA) where: Base-Base interactions energy: -52.571 where: short stacking energy: -21.514 Base-Backbone interact. energy: -0.194 local terms energy: -77.370930 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.887 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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -467.632324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.632324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.632324 (E_RNA) where: Base-Base interactions energy: -327.394 where: short stacking energy: -134.471 Base-Backbone interact. energy: 0.133 local terms energy: -140.371456 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -475.626731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.626731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.626731 (E_RNA) where: Base-Base interactions energy: -336.686 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.297 local terms energy: -138.642892 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -360.361429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.361429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.361429 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -117.112 Base-Backbone interact. energy: -0.201 local terms energy: -123.936509 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -418.421699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.421699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.421699 (E_RNA) where: Base-Base interactions energy: -304.284 where: short stacking energy: -117.313 Base-Backbone interact. energy: 1.859 local terms energy: -115.996578 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -310.676371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.676371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.676371 (E_RNA) where: Base-Base interactions energy: -203.959 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.079 local terms energy: -106.638749 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.440 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: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -417.430527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.430527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.430527 (E_RNA) where: Base-Base interactions energy: -283.596 where: short stacking energy: -115.564 Base-Backbone interact. energy: -1.259 local terms energy: -132.805718 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -266.300544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.300544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.300544 (E_RNA) where: Base-Base interactions energy: -146.198 where: short stacking energy: -63.001 Base-Backbone interact. energy: 0.479 local terms energy: -120.581832 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -181.807929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.807929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.807929 (E_RNA) where: Base-Base interactions energy: -94.133 where: short stacking energy: -39.803 Base-Backbone interact. energy: 0.993 local terms energy: -88.668489 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -5.552 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -139.812791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.812791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.812791 (E_RNA) where: Base-Base interactions energy: -46.860 where: short stacking energy: -44.335 Base-Backbone interact. energy: -1.214 local terms energy: -91.739132 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -16.595 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -150.330660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.330660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.330660 (E_RNA) where: Base-Base interactions energy: -58.858 where: short stacking energy: -45.312 Base-Backbone interact. energy: 0.578 local terms energy: -92.051059 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -11.196 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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -458.997233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.997233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.997233 (E_RNA) where: Base-Base interactions energy: -318.756 where: short stacking energy: -127.313 Base-Backbone interact. energy: -1.216 local terms energy: -139.025408 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -465.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.286223 (E_RNA) where: Base-Base interactions energy: -327.738 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.207 local terms energy: -137.341635 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -428.460261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.460261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.460261 (E_RNA) where: Base-Base interactions energy: -288.338 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.495 local terms energy: -139.627316 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -336.066878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.066878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.066878 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -102.195 Base-Backbone interact. energy: -1.015 local terms energy: -117.434425 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -24.452 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -452.680570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.680570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.680570 (E_RNA) where: Base-Base interactions energy: -305.665 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.166 local terms energy: -148.213683 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -299.260357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.260357 (E_RNA) where: Base-Base interactions energy: -176.026 where: short stacking energy: -91.445 Base-Backbone interact. energy: 0.785 local terms energy: -124.019692 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -24.222 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -245.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.574691 (E_RNA) where: Base-Base interactions energy: -144.392 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.493 local terms energy: -100.689212 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -188.404841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.404841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.404841 (E_RNA) where: Base-Base interactions energy: -91.046 where: short stacking energy: -51.895 Base-Backbone interact. energy: -0.189 local terms energy: -97.923905 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -157.854776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.854776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.854776 (E_RNA) where: Base-Base interactions energy: -86.050 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.325 local terms energy: -71.557347 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -117.999772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.999772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.999772 (E_RNA) where: Base-Base interactions energy: -40.368 where: short stacking energy: -30.317 Base-Backbone interact. energy: -0.634 local terms energy: -76.997565 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -464.991176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.991176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.991176 (E_RNA) where: Base-Base interactions energy: -326.942 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.642 local terms energy: -137.407172 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -441.292653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.292653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.292653 (E_RNA) where: Base-Base interactions energy: -298.765 where: short stacking energy: -124.716 Base-Backbone interact. energy: 0.278 local terms energy: -142.805898 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.850 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: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -445.266925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.266925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.266925 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.354 local terms energy: -129.273013 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -469.541185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.541185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541185 (E_RNA) where: Base-Base interactions energy: -322.536 where: short stacking energy: -134.566 Base-Backbone interact. energy: -0.397 local terms energy: -146.608587 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -331.132120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.132120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.132120 (E_RNA) where: Base-Base interactions energy: -201.544 where: short stacking energy: -83.786 Base-Backbone interact. energy: -0.283 local terms energy: -129.305806 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -315.019446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.019446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.019446 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -89.486 Base-Backbone interact. energy: 1.370 local terms energy: -109.983107 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -258.201719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.201719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.201719 (E_RNA) where: Base-Base interactions energy: -148.713 where: short stacking energy: -80.242 Base-Backbone interact. energy: -0.600 local terms energy: -108.889222 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -18.827 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: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -193.040612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.040612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.040612 (E_RNA) where: Base-Base interactions energy: -97.546 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.059 local terms energy: -95.436124 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -148.482851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.482851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.482851 (E_RNA) where: Base-Base interactions energy: -61.644 where: short stacking energy: -41.172 Base-Backbone interact. energy: 1.298 local terms energy: -88.137436 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -6.873 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -130.517247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.517247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.517247 (E_RNA) where: Base-Base interactions energy: -44.060 where: short stacking energy: -32.005 Base-Backbone interact. energy: -0.448 local terms energy: -86.009196 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -482.072395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.072395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.072395 (E_RNA) where: Base-Base interactions energy: -332.602 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.266 local terms energy: -149.204504 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -455.817227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.817227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.817227 (E_RNA) where: Base-Base interactions energy: -304.056 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.612 local terms energy: -151.149401 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -474.847074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.847074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.847074 (E_RNA) where: Base-Base interactions energy: -340.887 where: short stacking energy: -139.920 Base-Backbone interact. energy: 1.462 local terms energy: -135.421987 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -427.831224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.831224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.831224 (E_RNA) where: Base-Base interactions energy: -283.492 where: short stacking energy: -112.378 Base-Backbone interact. energy: -0.345 local terms energy: -143.994554 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -32.599 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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -310.746330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.746330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.746330 (E_RNA) where: Base-Base interactions energy: -206.472 where: short stacking energy: -85.668 Base-Backbone interact. energy: -0.282 local terms energy: -104.039105 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -310.995286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.995286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.995286 (E_RNA) where: Base-Base interactions energy: -196.612 where: short stacking energy: -82.041 Base-Backbone interact. energy: 1.186 local terms energy: -115.568604 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -21.552 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -264.555289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.555289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.555289 (E_RNA) where: Base-Base interactions energy: -149.245 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.227 local terms energy: -115.083605 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -151.389813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.389813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.389813 (E_RNA) where: Base-Base interactions energy: -58.779 where: short stacking energy: -52.251 Base-Backbone interact. energy: -1.301 local terms energy: -91.310221 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -2.059 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -145.818912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.818912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.818912 (E_RNA) where: Base-Base interactions energy: -59.418 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.677 local terms energy: -85.723505 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: 1.519 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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -160.915424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.915424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.915424 (E_RNA) where: Base-Base interactions energy: -86.032 where: short stacking energy: -37.564 Base-Backbone interact. energy: -0.281 local terms energy: -75.001465 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -492.110788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.110788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110788 (E_RNA) where: Base-Base interactions energy: -354.433 where: short stacking energy: -137.632 Base-Backbone interact. energy: 0.334 local terms energy: -138.011683 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -482.607458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.607458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.607458 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -124.532 Base-Backbone interact. energy: -0.276 local terms energy: -153.472204 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -454.605391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.605391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.605391 (E_RNA) where: Base-Base interactions energy: -313.319 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.124 local terms energy: -141.162484 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -430.311903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.311903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.311903 (E_RNA) where: Base-Base interactions energy: -304.543 where: short stacking energy: -117.074 Base-Backbone interact. energy: 0.666 local terms energy: -126.435245 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -31.616 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -337.617113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.617113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.617113 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -101.654 Base-Backbone interact. energy: 0.287 local terms energy: -122.439537 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -29.786 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -262.514341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.514341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.514341 (E_RNA) where: Base-Base interactions energy: -155.252 where: short stacking energy: -68.601 Base-Backbone interact. energy: 2.742 local terms energy: -110.401002 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -250.542929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.542929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.542929 (E_RNA) where: Base-Base interactions energy: -146.351 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.143 local terms energy: -104.048212 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -146.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.003230 (E_RNA) where: Base-Base interactions energy: -60.203 where: short stacking energy: -24.136 Base-Backbone interact. energy: 0.470 local terms energy: -86.270285 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -149.831507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.831507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.831507 (E_RNA) where: Base-Base interactions energy: -65.001 where: short stacking energy: -48.210 Base-Backbone interact. energy: 1.322 local terms energy: -86.152322 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -180.496770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.496770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.496770 (E_RNA) where: Base-Base interactions energy: -84.846 where: short stacking energy: -46.889 Base-Backbone interact. energy: -0.271 local terms energy: -95.379195 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -485.337288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.337288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.337288 (E_RNA) where: Base-Base interactions energy: -335.891 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.294 local terms energy: -150.000328 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -479.353648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.353648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.353648 (E_RNA) where: Base-Base interactions energy: -329.869 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.682 local terms energy: -148.803415 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -36.296 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -451.047689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.047689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047689 (E_RNA) where: Base-Base interactions energy: -318.891 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.323 local terms energy: -131.833958 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -453.590063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.590063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.590063 (E_RNA) where: Base-Base interactions energy: -305.010 where: short stacking energy: -120.011 Base-Backbone interact. energy: 0.186 local terms energy: -148.765881 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -337.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.906148 (E_RNA) where: Base-Base interactions energy: -214.782 where: short stacking energy: -107.594 Base-Backbone interact. energy: -0.088 local terms energy: -123.035652 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -24.035 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: 24 Temperature: 1.150000 Total energy: -268.446343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.446343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.446343 (E_RNA) where: Base-Base interactions energy: -165.261 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.707 local terms energy: -102.478459 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -18.509 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -227.601596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.601596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.601596 (E_RNA) where: Base-Base interactions energy: -116.996 where: short stacking energy: -53.734 Base-Backbone interact. energy: 0.374 local terms energy: -110.979576 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -158.003772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.003772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.003772 (E_RNA) where: Base-Base interactions energy: -59.575 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.537 local terms energy: -97.892477 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -128.584461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.584461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.584461 (E_RNA) where: Base-Base interactions energy: -39.278 where: short stacking energy: -21.722 Base-Backbone interact. energy: -0.755 local terms energy: -88.551029 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: 5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -130.623021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.623021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.623021 (E_RNA) where: Base-Base interactions energy: -43.489 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.888 local terms energy: -88.156278 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: 4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -486.214758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214758 (E_RNA) where: Base-Base interactions energy: -346.851 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.424 local terms energy: -138.939322 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -39.831 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -480.142545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.142545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142545 (E_RNA) where: Base-Base interactions energy: -337.940 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.369 local terms energy: -141.833074 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -455.533456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.533456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.533456 (E_RNA) where: Base-Base interactions energy: -314.124 where: short stacking energy: -125.019 Base-Backbone interact. energy: -0.216 local terms energy: -141.193115 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -440.074349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.074349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.074349 (E_RNA) where: Base-Base interactions energy: -303.480 where: short stacking energy: -123.281 Base-Backbone interact. energy: 0.196 local terms energy: -136.790507 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -345.507115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.507115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.507115 (E_RNA) where: Base-Base interactions energy: -223.326 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.859 local terms energy: -121.321763 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -248.252994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.252994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.252994 (E_RNA) where: Base-Base interactions energy: -127.210 where: short stacking energy: -69.879 Base-Backbone interact. energy: -1.382 local terms energy: -119.661341 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -247.701220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.701220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.701220 (E_RNA) where: Base-Base interactions energy: -138.685 where: short stacking energy: -67.775 Base-Backbone interact. energy: 1.141 local terms energy: -110.157043 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -146.890683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.890683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.890683 (E_RNA) where: Base-Base interactions energy: -55.206 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.881 local terms energy: -90.803219 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: 5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -135.116127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.116127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.116127 (E_RNA) where: Base-Base interactions energy: -66.890 where: short stacking energy: -50.179 Base-Backbone interact. energy: -0.228 local terms energy: -67.998306 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -117.881585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.881585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.881585 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.214 local terms energy: -81.613949 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -492.093077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.093077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.093077 (E_RNA) where: Base-Base interactions energy: -354.773 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.673 local terms energy: -137.812714 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -491.998402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.998402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.998402 (E_RNA) where: Base-Base interactions energy: -341.319 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.275 local terms energy: -151.520927 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -451.042733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.042733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.042733 (E_RNA) where: Base-Base interactions energy: -306.640 where: short stacking energy: -122.545 Base-Backbone interact. energy: 0.289 local terms energy: -144.691403 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -35.866 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -425.634947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.634947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.634947 (E_RNA) where: Base-Base interactions energy: -283.382 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.041 local terms energy: -142.212189 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -355.131713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.131713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.131713 (E_RNA) where: Base-Base interactions energy: -226.295 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.227 local terms energy: -128.609401 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -242.036125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.036125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.036125 (E_RNA) where: Base-Base interactions energy: -136.660 where: short stacking energy: -59.316 Base-Backbone interact. energy: -0.149 local terms energy: -105.226398 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -252.219107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.219107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.219107 (E_RNA) where: Base-Base interactions energy: -149.778 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.757 local terms energy: -101.684458 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -233.775391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.775391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.775391 (E_RNA) where: Base-Base interactions energy: -149.520 where: short stacking energy: -66.539 Base-Backbone interact. energy: 0.902 local terms energy: -85.157032 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -141.681642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.681642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.681642 (E_RNA) where: Base-Base interactions energy: -55.321 where: short stacking energy: -51.381 Base-Backbone interact. energy: 0.587 local terms energy: -86.947631 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -140.947234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.947234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.947234 (E_RNA) where: Base-Base interactions energy: -61.096 where: short stacking energy: -43.819 Base-Backbone interact. energy: -0.150 local terms energy: -79.701537 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -485.736726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.736726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.736726 (E_RNA) where: Base-Base interactions energy: -345.541 where: short stacking energy: -134.389 Base-Backbone interact. energy: -1.684 local terms energy: -138.512466 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -484.372843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.372843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.372843 (E_RNA) where: Base-Base interactions energy: -343.342 where: short stacking energy: -135.426 Base-Backbone interact. energy: -1.184 local terms energy: -139.846447 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -454.581917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.581917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.581917 (E_RNA) where: Base-Base interactions energy: -314.848 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.335 local terms energy: -139.398682 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -434.907392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.907392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.907392 (E_RNA) where: Base-Base interactions energy: -290.462 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.332 local terms energy: -144.112818 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -345.556550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.556550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.556550 (E_RNA) where: Base-Base interactions energy: -231.487 where: short stacking energy: -93.978 Base-Backbone interact. energy: 0.012 local terms energy: -114.081445 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -312.992470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.992470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.992470 (E_RNA) where: Base-Base interactions energy: -195.319 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.339 local terms energy: -117.334185 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -175.754394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.754394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.754394 (E_RNA) where: Base-Base interactions energy: -88.344 where: short stacking energy: -52.705 Base-Backbone interact. energy: -0.436 local terms energy: -86.974162 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: 4.045 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -273.579891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.579891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.579891 (E_RNA) where: Base-Base interactions energy: -166.004 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.752 local terms energy: -106.823918 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -128.014516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.014516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.014516 (E_RNA) where: Base-Base interactions energy: -53.960 where: short stacking energy: -48.357 Base-Backbone interact. energy: 1.754 local terms energy: -76.912056 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: 1.145 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -120.949938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.949938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.949938 (E_RNA) where: Base-Base interactions energy: -45.626 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.161 local terms energy: -75.163329 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -1.473 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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -485.994511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.994511 (E_RNA) where: Base-Base interactions energy: -331.506 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.435 local terms energy: -154.752258 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -477.413224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.413224 (E_RNA) where: Base-Base interactions energy: -333.047 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.862 local terms energy: -143.504323 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -478.115502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.115502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.115502 (E_RNA) where: Base-Base interactions energy: -325.357 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.064 local terms energy: -152.695135 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -411.251488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.251488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.251488 (E_RNA) where: Base-Base interactions energy: -277.820 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.328 local terms energy: -133.104060 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -34.784 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -321.562592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.562592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.562592 (E_RNA) where: Base-Base interactions energy: -209.529 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.213 local terms energy: -112.641524 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -323.242191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.242191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.242191 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -90.767 Base-Backbone interact. energy: 2.645 local terms energy: -105.077789 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -333.672493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.672493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.672493 (E_RNA) where: Base-Base interactions energy: -215.294 where: short stacking energy: -108.057 Base-Backbone interact. energy: -0.561 local terms energy: -117.816736 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -29.501 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -159.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.692615 (E_RNA) where: Base-Base interactions energy: -61.798 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.763 local terms energy: -97.132345 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -143.274928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.274928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.274928 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -28.875 Base-Backbone interact. energy: 1.954 local terms energy: -97.634206 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -139.898651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.898651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.898651 (E_RNA) where: Base-Base interactions energy: -53.116 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.273 local terms energy: -86.509943 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -501.257860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.257860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257860 (E_RNA) where: Base-Base interactions energy: -342.854 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.167 local terms energy: -158.493771 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -473.803211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.803211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.803211 (E_RNA) where: Base-Base interactions energy: -348.035 where: short stacking energy: -135.543 Base-Backbone interact. energy: -1.388 local terms energy: -125.436591 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -484.600096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.600096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.600096 (E_RNA) where: Base-Base interactions energy: -334.802 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.018 local terms energy: -149.780117 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -426.710091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.710091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.710091 (E_RNA) where: Base-Base interactions energy: -287.200 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.541 local terms energy: -138.969532 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -37.443 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -349.838868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.838868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.838868 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -103.035 Base-Backbone interact. energy: -0.337 local terms energy: -113.434185 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -331.144303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.144303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.144303 (E_RNA) where: Base-Base interactions energy: -217.351 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.206 local terms energy: -113.587662 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -18.055 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -332.160242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.160242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.160242 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.518 local terms energy: -124.295906 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -129.624360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.624360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.624360 (E_RNA) where: Base-Base interactions energy: -41.775 where: short stacking energy: -31.255 Base-Backbone interact. energy: -0.740 local terms energy: -87.109233 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: 4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -136.591629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.591629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.591629 (E_RNA) where: Base-Base interactions energy: -53.216 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.462 local terms energy: -82.913633 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: 5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -137.696743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.696743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.696743 (E_RNA) where: Base-Base interactions energy: -43.999 where: short stacking energy: -33.600 Base-Backbone interact. energy: 0.872 local terms energy: -94.570305 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -522.110819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110819 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.645 local terms energy: -155.622213 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -43.924 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -473.669341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.669341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669341 (E_RNA) where: Base-Base interactions energy: -340.063 where: short stacking energy: -137.503 Base-Backbone interact. energy: 0.643 local terms energy: -134.620796 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -544.769981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.769981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769981 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.000 local terms energy: -156.851922 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -429.011920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.011920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.011920 (E_RNA) where: Base-Base interactions energy: -299.090 where: short stacking energy: -119.929 Base-Backbone interact. energy: -0.481 local terms energy: -129.440281 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -372.360335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.360335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.360335 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.357 local terms energy: -107.929003 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -320.558634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.558634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.558634 (E_RNA) where: Base-Base interactions energy: -209.858 where: short stacking energy: -90.042 Base-Backbone interact. energy: -0.332 local terms energy: -110.368592 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -313.558197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.558197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.558197 (E_RNA) where: Base-Base interactions energy: -204.428 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.336 local terms energy: -108.793975 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -25.315 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -142.020642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.020642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.020642 (E_RNA) where: Base-Base interactions energy: -48.881 where: short stacking energy: -48.320 Base-Backbone interact. energy: 0.204 local terms energy: -94.554680 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -144.140317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.140317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.140317 (E_RNA) where: Base-Base interactions energy: -57.321 where: short stacking energy: -42.961 Base-Backbone interact. energy: -0.853 local terms energy: -85.966414 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -130.150397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.150397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.150397 (E_RNA) where: Base-Base interactions energy: -51.060 where: short stacking energy: -26.363 Base-Backbone interact. energy: -0.481 local terms energy: -78.981433 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: 8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -512.697893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.697893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.697893 (E_RNA) where: Base-Base interactions energy: -358.692 where: short stacking energy: -147.181 Base-Backbone interact. energy: -1.283 local terms energy: -152.722088 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -542.301082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.301082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301082 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.005 local terms energy: -155.529397 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -458.525870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.525870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.525870 (E_RNA) where: Base-Base interactions energy: -331.538 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.232 local terms energy: -127.911483 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -434.041079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.041079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.041079 (E_RNA) where: Base-Base interactions energy: -292.463 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.530 local terms energy: -141.048855 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -36.725 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -396.809782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.809782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.809782 (E_RNA) where: Base-Base interactions energy: -268.376 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.243 local terms energy: -128.520015 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -327.998466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.998466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.998466 (E_RNA) where: Base-Base interactions energy: -207.071 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.086 local terms energy: -120.841460 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -25.676 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -340.338482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.338482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.338482 (E_RNA) where: Base-Base interactions energy: -226.803 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.144 local terms energy: -113.390974 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -165.230549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.230549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.230549 (E_RNA) where: Base-Base interactions energy: -68.926 where: short stacking energy: -47.825 Base-Backbone interact. energy: -0.825 local terms energy: -95.480295 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -129.699228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.699228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.699228 (E_RNA) where: Base-Base interactions energy: -46.059 where: short stacking energy: -28.618 Base-Backbone interact. energy: -0.557 local terms energy: -83.083696 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: 5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -131.339446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.339446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.339446 (E_RNA) where: Base-Base interactions energy: -60.165 where: short stacking energy: -34.213 Base-Backbone interact. energy: 0.970 local terms energy: -72.403418 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -562.436211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436211 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.000 local terms energy: -160.142229 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -494.891374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.891374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891374 (E_RNA) where: Base-Base interactions energy: -341.951 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.281 local terms energy: -152.659477 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -470.967195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.967195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.967195 (E_RNA) where: Base-Base interactions energy: -330.950 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.292 local terms energy: -139.933062 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -445.044147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.044147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.044147 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.310 local terms energy: -138.158211 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -37.320 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -401.632488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.632488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.632488 (E_RNA) where: Base-Base interactions energy: -272.079 where: short stacking energy: -104.083 Base-Backbone interact. energy: 0.677 local terms energy: -130.230697 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -326.537886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.537886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.537886 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -90.719 Base-Backbone interact. energy: 3.493 local terms energy: -119.657333 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -387.627461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.627461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.627461 (E_RNA) where: Base-Base interactions energy: -262.108 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.952 local terms energy: -124.568056 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -152.061013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.061013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.061013 (E_RNA) where: Base-Base interactions energy: -59.315 where: short stacking energy: -42.045 Base-Backbone interact. energy: -0.201 local terms energy: -92.753975 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -128.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.407561 (E_RNA) where: Base-Base interactions energy: -32.645 where: short stacking energy: -20.111 Base-Backbone interact. energy: -0.516 local terms energy: -95.245831 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: 0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -134.370860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.370860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.370860 (E_RNA) where: Base-Base interactions energy: -62.815 where: short stacking energy: -35.263 Base-Backbone interact. energy: 4.697 local terms energy: -77.912143 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -555.611443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.611443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.611443 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.279 local terms energy: -156.754154 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -481.178646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.178646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.178646 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -127.665 Base-Backbone interact. energy: -0.364 local terms energy: -140.156527 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -497.588546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.588546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.588546 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.178 local terms energy: -143.708236 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -439.097850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.097850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.097850 (E_RNA) where: Base-Base interactions energy: -297.130 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.153 local terms energy: -141.815030 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -38.760 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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -397.234632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.234632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.234632 (E_RNA) where: Base-Base interactions energy: -272.541 where: short stacking energy: -108.239 Base-Backbone interact. energy: -1.773 local terms energy: -122.920556 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -405.260029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.260029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.260029 (E_RNA) where: Base-Base interactions energy: -279.363 where: short stacking energy: -112.156 Base-Backbone interact. energy: 1.965 local terms energy: -127.862146 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -314.667028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.667028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.667028 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.793 local terms energy: -117.740542 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -22.837 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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -130.595343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.595343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.595343 (E_RNA) where: Base-Base interactions energy: -40.437 where: short stacking energy: -35.965 Base-Backbone interact. energy: 0.360 local terms energy: -90.517882 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: 5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -137.266355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.266355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.266355 (E_RNA) where: Base-Base interactions energy: -60.707 where: short stacking energy: -37.775 Base-Backbone interact. energy: 0.615 local terms energy: -77.173566 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -9.281 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -132.420984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.420984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.420984 (E_RNA) where: Base-Base interactions energy: -49.655 where: short stacking energy: -31.336 Base-Backbone interact. energy: -2.583 local terms energy: -86.012659 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: 4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -557.082065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.082065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082065 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.001 local terms energy: -168.495098 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -485.974693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.974693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.974693 (E_RNA) where: Base-Base interactions energy: -338.262 where: short stacking energy: -128.729 Base-Backbone interact. energy: -1.047 local terms energy: -146.665289 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -496.141933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.141933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.141933 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.071 local terms energy: -152.362521 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -41.570 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -444.815960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.815960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.815960 (E_RNA) where: Base-Base interactions energy: -299.720 where: short stacking energy: -125.327 Base-Backbone interact. energy: -0.116 local terms energy: -144.979143 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -37.919 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -408.785297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.785297 (E_RNA) where: Base-Base interactions energy: -281.382 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.259 local terms energy: -127.143496 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -372.835286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.835286 (E_RNA) where: Base-Base interactions energy: -265.311 where: short stacking energy: -103.083 Base-Backbone interact. energy: -2.113 local terms energy: -105.411912 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -19.809 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -326.315832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.315832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.315832 (E_RNA) where: Base-Base interactions energy: -214.719 where: short stacking energy: -86.779 Base-Backbone interact. energy: -0.686 local terms energy: -110.909934 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.805 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -151.139784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.139784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.139784 (E_RNA) where: Base-Base interactions energy: -68.218 where: short stacking energy: -39.257 Base-Backbone interact. energy: -0.666 local terms energy: -82.622213 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -146.392063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.392063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.392063 (E_RNA) where: Base-Base interactions energy: -56.440 where: short stacking energy: -44.098 Base-Backbone interact. energy: 2.017 local terms energy: -91.969130 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -119.434001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.434001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.434001 (E_RNA) where: Base-Base interactions energy: -31.060 where: short stacking energy: -16.607 Base-Backbone interact. energy: -0.237 local terms energy: -88.137510 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -565.922092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.922092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922092 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.018 local terms energy: -165.458195 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -52.043 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: 35 Temperature: 0.950000 Total energy: -499.211884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.211884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.211884 (E_RNA) where: Base-Base interactions energy: -354.429 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.019 local terms energy: -144.912112 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -468.418272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.418272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.418272 (E_RNA) where: Base-Base interactions energy: -326.730 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.222 local terms energy: -141.466725 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -447.855237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.855237 (E_RNA) where: Base-Base interactions energy: -319.243 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.005 local terms energy: -128.606347 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -42.308 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -402.702072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.702072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.702072 (E_RNA) where: Base-Base interactions energy: -286.411 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.514 local terms energy: -115.777453 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -350.701191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.701191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.701191 (E_RNA) where: Base-Base interactions energy: -224.112 where: short stacking energy: -100.419 Base-Backbone interact. energy: -0.196 local terms energy: -126.393665 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -341.135644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.135644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.135644 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.780 local terms energy: -123.897414 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -137.035339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.035339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.035339 (E_RNA) where: Base-Base interactions energy: -57.289 where: short stacking energy: -29.742 Base-Backbone interact. energy: -1.001 local terms energy: -78.744764 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: 7.321 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: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -138.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.787689 (E_RNA) where: Base-Base interactions energy: -53.851 where: short stacking energy: -43.643 Base-Backbone interact. energy: -2.344 local terms energy: -83.008256 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -121.468836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.468836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.468836 (E_RNA) where: Base-Base interactions energy: -35.702 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.970 local terms energy: -84.797101 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: 3.080 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -564.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836860 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.002 local terms energy: -159.260316 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -516.379120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.379120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379120 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -142.640 Base-Backbone interact. energy: 0.540 local terms energy: -143.607417 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -465.056324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.056324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.056324 (E_RNA) where: Base-Base interactions energy: -327.340 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.415 local terms energy: -137.561346 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -456.565275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.565275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.565275 (E_RNA) where: Base-Base interactions energy: -319.588 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.016 local terms energy: -136.961823 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -386.453883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453883 (E_RNA) where: Base-Base interactions energy: -269.021 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.316 local terms energy: -117.116312 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -329.538443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.538443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.538443 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -99.667 Base-Backbone interact. energy: 0.028 local terms energy: -113.008382 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -336.938977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.938977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.938977 (E_RNA) where: Base-Base interactions energy: -227.775 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.577 local terms energy: -108.587060 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -19.690 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: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -147.652787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.652787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.652787 (E_RNA) where: Base-Base interactions energy: -65.794 where: short stacking energy: -39.462 Base-Backbone interact. energy: -0.722 local terms energy: -81.137432 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -16.613 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: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -140.804250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.804250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.804250 (E_RNA) where: Base-Base interactions energy: -63.400 where: short stacking energy: -52.087 Base-Backbone interact. energy: -0.429 local terms energy: -76.975688 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -141.069405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.069405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.069405 (E_RNA) where: Base-Base interactions energy: -61.510 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.911 local terms energy: -78.648725 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -559.448792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.448792 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.000 local terms energy: -162.521055 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.921 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: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -538.912253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.912253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.912253 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.276 local terms energy: -161.940173 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -45.587 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -475.650559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.650559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.650559 (E_RNA) where: Base-Base interactions energy: -331.989 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.322 local terms energy: -143.339673 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -479.320286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.320286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.320286 (E_RNA) where: Base-Base interactions energy: -327.799 where: short stacking energy: -137.785 Base-Backbone interact. energy: -0.200 local terms energy: -151.321500 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -402.171272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.171272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.171272 (E_RNA) where: Base-Base interactions energy: -268.632 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.147 local terms energy: -133.392028 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -364.500489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.500489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.500489 (E_RNA) where: Base-Base interactions energy: -252.667 where: short stacking energy: -88.730 Base-Backbone interact. energy: 1.204 local terms energy: -113.036872 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -322.041607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.041607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.041607 (E_RNA) where: Base-Base interactions energy: -219.231 where: short stacking energy: -80.683 Base-Backbone interact. energy: -0.711 local terms energy: -102.100243 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -147.716451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.716451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.716451 (E_RNA) where: Base-Base interactions energy: -50.069 where: short stacking energy: -39.283 Base-Backbone interact. energy: -0.254 local terms energy: -97.393626 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -127.234459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.234459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.234459 (E_RNA) where: Base-Base interactions energy: -60.509 where: short stacking energy: -45.577 Base-Backbone interact. energy: 0.018 local terms energy: -68.706336 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: 3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -121.111467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.111467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.111467 (E_RNA) where: Base-Base interactions energy: -34.489 where: short stacking energy: -27.660 Base-Backbone interact. energy: -1.355 local terms energy: -85.268102 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: 3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -541.693193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.693193 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.300 local terms energy: -155.531000 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -554.176661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.176661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.176661 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.006 local terms energy: -148.184237 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -478.039807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.039807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.039807 (E_RNA) where: Base-Base interactions energy: -332.963 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.024 local terms energy: -145.052363 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -458.780900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.780900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.780900 (E_RNA) where: Base-Base interactions energy: -317.330 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.337 local terms energy: -141.244982 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -406.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.752992 (E_RNA) where: Base-Base interactions energy: -278.502 where: short stacking energy: -105.755 Base-Backbone interact. energy: -1.029 local terms energy: -127.222105 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -28.784 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: 38 Temperature: 1.150000 Total energy: -401.347002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.347002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.347002 (E_RNA) where: Base-Base interactions energy: -279.502 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.318 local terms energy: -122.490816 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -344.891913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.891913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.891913 (E_RNA) where: Base-Base interactions energy: -221.722 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.143 local terms energy: -123.027227 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -148.717507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.717507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.717507 (E_RNA) where: Base-Base interactions energy: -62.849 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.590 local terms energy: -85.278818 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -127.559815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.559815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.559815 (E_RNA) where: Base-Base interactions energy: -49.428 where: short stacking energy: -45.528 Base-Backbone interact. energy: -0.543 local terms energy: -77.588384 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: 6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -141.182780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.182780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.182780 (E_RNA) where: Base-Base interactions energy: -61.179 where: short stacking energy: -35.912 Base-Backbone interact. energy: -0.514 local terms energy: -79.490048 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 0.291 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -542.108284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108284 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.004 local terms energy: -160.774494 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.938 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: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -548.473067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473067 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.035 local terms energy: -161.777537 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.148 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -488.122524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.122524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.122524 (E_RNA) where: Base-Base interactions energy: -346.136 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.025 local terms energy: -141.961358 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.909 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -453.798603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.798603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.798603 (E_RNA) where: Base-Base interactions energy: -324.886 where: short stacking energy: -133.145 Base-Backbone interact. energy: 0.463 local terms energy: -129.374773 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -381.009305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.009305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.009305 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -99.146 Base-Backbone interact. energy: 0.338 local terms energy: -115.660627 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -380.965427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.965427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.965427 (E_RNA) where: Base-Base interactions energy: -256.470 where: short stacking energy: -107.487 Base-Backbone interact. energy: -0.332 local terms energy: -124.163630 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -328.711786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711786 (E_RNA) where: Base-Base interactions energy: -216.032 where: short stacking energy: -88.926 Base-Backbone interact. energy: 0.350 local terms energy: -113.056878 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -163.379178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.379178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.379178 (E_RNA) where: Base-Base interactions energy: -75.749 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.702 local terms energy: -86.928913 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -134.040761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.040761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.040761 (E_RNA) where: Base-Base interactions energy: -42.490 where: short stacking energy: -37.754 Base-Backbone interact. energy: 1.795 local terms energy: -93.346592 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -156.702849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.702849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.702849 (E_RNA) where: Base-Base interactions energy: -72.769 where: short stacking energy: -53.870 Base-Backbone interact. energy: 0.654 local terms energy: -84.588040 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -560.500806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500806 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.665 local terms energy: -163.475723 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.225 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: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -548.977926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977926 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.005 local terms energy: -157.874166 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -494.343208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.343208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.343208 (E_RNA) where: Base-Base interactions energy: -347.468 where: short stacking energy: -139.323 Base-Backbone interact. energy: 0.272 local terms energy: -147.147238 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -455.364225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.364225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.364225 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -124.796 Base-Backbone interact. energy: 1.457 local terms energy: -148.409579 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -393.117495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.117495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.117495 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -109.700 Base-Backbone interact. energy: -0.282 local terms energy: -124.705452 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -354.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.056036 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -86.377 Base-Backbone interact. energy: 1.376 local terms energy: -115.750469 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -20.236 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -316.133421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.133421 (E_RNA) where: Base-Base interactions energy: -215.206 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.343 local terms energy: -100.584834 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -184.132448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.132448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.132448 (E_RNA) where: Base-Base interactions energy: -90.326 where: short stacking energy: -40.242 Base-Backbone interact. energy: -0.600 local terms energy: -93.206369 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -122.886461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.886461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.886461 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -28.778 Base-Backbone interact. energy: -1.622 local terms energy: -82.368751 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: 5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -144.892004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.892004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.892004 (E_RNA) where: Base-Base interactions energy: -54.473 where: short stacking energy: -45.570 Base-Backbone interact. energy: -0.279 local terms energy: -90.140397 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -4.761 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -554.406096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.406096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.406096 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.010 local terms energy: -167.263658 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -49.831 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -544.448119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.448119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.448119 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.031 local terms energy: -159.111398 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -496.455207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455207 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.011 local terms energy: -146.560029 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -456.877537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.877537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.877537 (E_RNA) where: Base-Base interactions energy: -319.631 where: short stacking energy: -133.242 Base-Backbone interact. energy: 0.188 local terms energy: -137.435163 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -377.175797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.175797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.175797 (E_RNA) where: Base-Base interactions energy: -243.804 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.269 local terms energy: -133.103462 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -23.701 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -328.754510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.754510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.754510 (E_RNA) where: Base-Base interactions energy: -209.440 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.056 local terms energy: -119.258569 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -337.578729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.578729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.578729 (E_RNA) where: Base-Base interactions energy: -238.093 where: short stacking energy: -85.656 Base-Backbone interact. energy: 3.250 local terms energy: -102.735315 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -220.666962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.666962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.666962 (E_RNA) where: Base-Base interactions energy: -117.503 where: short stacking energy: -57.161 Base-Backbone interact. energy: -0.319 local terms energy: -102.844638 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -144.221706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.221706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.221706 (E_RNA) where: Base-Base interactions energy: -51.407 where: short stacking energy: -45.311 Base-Backbone interact. energy: -0.893 local terms energy: -91.921446 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -131.900485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.900485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.900485 (E_RNA) where: Base-Base interactions energy: -49.917 where: short stacking energy: -36.227 Base-Backbone interact. energy: -0.750 local terms energy: -82.996206 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -561.156307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.156307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156307 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.013 local terms energy: -168.466788 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.494 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: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -557.054771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054771 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.018 local terms energy: -163.088127 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -489.157569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.157569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.157569 (E_RNA) where: Base-Base interactions energy: -343.270 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.109 local terms energy: -145.778442 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -45.126 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -481.896839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.896839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.896839 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -132.111 Base-Backbone interact. energy: -1.195 local terms energy: -131.023925 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -35.034 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -404.976551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.976551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.976551 (E_RNA) where: Base-Base interactions energy: -285.584 where: short stacking energy: -108.913 Base-Backbone interact. energy: 0.827 local terms energy: -120.219847 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -377.666565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.666565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.666565 (E_RNA) where: Base-Base interactions energy: -246.655 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.074 local terms energy: -130.937292 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -26.144 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -348.398657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.398657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.398657 (E_RNA) where: Base-Base interactions energy: -239.024 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.656 local terms energy: -108.718721 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -17.511 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -251.537758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.537758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.537758 (E_RNA) where: Base-Base interactions energy: -158.616 where: short stacking energy: -69.067 Base-Backbone interact. energy: 1.415 local terms energy: -94.336477 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -142.710255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.710255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.710255 (E_RNA) where: Base-Base interactions energy: -53.341 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.976 local terms energy: -88.392745 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -130.807669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.807669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.807669 (E_RNA) where: Base-Base interactions energy: -44.478 where: short stacking energy: -35.572 Base-Backbone interact. energy: -0.574 local terms energy: -85.755323 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -1.647 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: 43 Temperature: 0.900000 Total energy: -558.798829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798829 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.056 local terms energy: -161.623432 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.524 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -554.870466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.870466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870466 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.041 local terms energy: -159.779633 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.296 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -492.117095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.117095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.117095 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.008 local terms energy: -144.802344 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -41.586 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: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -469.424171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.424171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.424171 (E_RNA) where: Base-Base interactions energy: -334.465 where: short stacking energy: -125.457 Base-Backbone interact. energy: 0.651 local terms energy: -135.609859 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -37.739 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -415.939047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.939047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.939047 (E_RNA) where: Base-Base interactions energy: -297.069 where: short stacking energy: -110.693 Base-Backbone interact. energy: 0.475 local terms energy: -119.651681 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -384.474939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.474939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.474939 (E_RNA) where: Base-Base interactions energy: -266.842 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.061 local terms energy: -117.571597 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -28.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -338.294951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.294951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.294951 (E_RNA) where: Base-Base interactions energy: -226.965 where: short stacking energy: -90.645 Base-Backbone interact. energy: -1.079 local terms energy: -110.251070 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -24.076 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -228.655859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.655859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.655859 (E_RNA) where: Base-Base interactions energy: -133.750 where: short stacking energy: -56.846 Base-Backbone interact. energy: -1.199 local terms energy: -93.706191 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -120.239604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.239604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.239604 (E_RNA) where: Base-Base interactions energy: -38.423 where: short stacking energy: -31.097 Base-Backbone interact. energy: -0.810 local terms energy: -81.005894 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: 1.381 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -130.861564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.861564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.861564 (E_RNA) where: Base-Base interactions energy: -47.254 where: short stacking energy: -29.761 Base-Backbone interact. energy: 0.515 local terms energy: -84.701733 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -557.333460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.333460 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.157 local terms energy: -165.883561 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -27.132 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: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -551.668553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.668553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668553 (E_RNA) where: Base-Base interactions energy: -389.611 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.012 local terms energy: -162.045275 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.298 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -511.895677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.895677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.895677 (E_RNA) where: Base-Base interactions energy: -352.919 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.083 local terms energy: -158.893511 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.356 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -458.619721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.619721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.619721 (E_RNA) where: Base-Base interactions energy: -320.099 where: short stacking energy: -117.407 Base-Backbone interact. energy: -1.364 local terms energy: -137.156347 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -423.756156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.756156 (E_RNA) where: Base-Base interactions energy: -300.725 where: short stacking energy: -114.006 Base-Backbone interact. energy: -0.216 local terms energy: -122.906540 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -361.603055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.603055 (E_RNA) where: Base-Base interactions energy: -236.747 where: short stacking energy: -102.245 Base-Backbone interact. energy: 0.020 local terms energy: -124.876585 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -334.120043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.120043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.120043 (E_RNA) where: Base-Base interactions energy: -215.875 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.129 local terms energy: -118.116398 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -226.932886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.932886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.932886 (E_RNA) where: Base-Base interactions energy: -132.205 where: short stacking energy: -61.317 Base-Backbone interact. energy: 0.390 local terms energy: -95.118138 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -134.574535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.574535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.574535 (E_RNA) where: Base-Base interactions energy: -52.894 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.201 local terms energy: -81.478981 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -128.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.170681 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -34.551 Base-Backbone interact. energy: -1.378 local terms energy: -78.010749 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -560.523070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.523070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523070 (E_RNA) where: Base-Base interactions energy: -397.224 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.012 local terms energy: -163.397194 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -555.647506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.647506 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.011 local terms energy: -163.407970 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -27.980 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -518.572918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.572918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572918 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.002 local terms energy: -149.290124 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -464.636910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.636910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.636910 (E_RNA) where: Base-Base interactions energy: -337.665 where: short stacking energy: -134.435 Base-Backbone interact. energy: 0.188 local terms energy: -128.208439 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -448.915438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.915438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.915438 (E_RNA) where: Base-Base interactions energy: -319.056 where: short stacking energy: -128.128 Base-Backbone interact. energy: -0.264 local terms energy: -129.626546 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -354.782827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.782827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.782827 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.386 local terms energy: -125.426008 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -349.513588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.513588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.513588 (E_RNA) where: Base-Base interactions energy: -224.407 where: short stacking energy: -103.013 Base-Backbone interact. energy: 0.370 local terms energy: -125.476126 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -208.375139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.375139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.375139 (E_RNA) where: Base-Base interactions energy: -113.850 where: short stacking energy: -49.227 Base-Backbone interact. energy: -0.579 local terms energy: -95.041141 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: 1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -126.528557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.528557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.528557 (E_RNA) where: Base-Base interactions energy: -41.542 where: short stacking energy: -39.871 Base-Backbone interact. energy: 0.984 local terms energy: -86.222393 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -124.768493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.768493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.768493 (E_RNA) where: Base-Base interactions energy: -51.478 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.681 local terms energy: -73.226443 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: 3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -558.699348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.699348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699348 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.008 local terms energy: -169.667171 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -539.678608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.678608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678608 (E_RNA) where: Base-Base interactions energy: -383.274 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.124 local terms energy: -158.597892 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -522.184974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184974 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -149.136 Base-Backbone interact. energy: 0.123 local terms energy: -150.957031 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -465.627678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.627678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.627678 (E_RNA) where: Base-Base interactions energy: -326.507 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.443 local terms energy: -138.935403 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.371 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: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -462.551578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.551578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.551578 (E_RNA) where: Base-Base interactions energy: -337.325 where: short stacking energy: -122.128 Base-Backbone interact. energy: 0.017 local terms energy: -125.942342 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -377.290683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.290683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.290683 (E_RNA) where: Base-Base interactions energy: -241.597 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.300 local terms energy: -135.394012 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -345.880355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.880355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880355 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -87.235 Base-Backbone interact. energy: -0.342 local terms energy: -121.335620 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.386 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: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -224.228031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.228031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.228031 (E_RNA) where: Base-Base interactions energy: -127.502 where: short stacking energy: -55.674 Base-Backbone interact. energy: -0.715 local terms energy: -96.010913 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -139.049591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.049591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.049591 (E_RNA) where: Base-Base interactions energy: -52.041 where: short stacking energy: -38.742 Base-Backbone interact. energy: -1.063 local terms energy: -85.945146 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -127.741883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.741883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.741883 (E_RNA) where: Base-Base interactions energy: -41.642 where: short stacking energy: -33.391 Base-Backbone interact. energy: -0.190 local terms energy: -86.393917 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -560.706808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.706808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.706808 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.001 local terms energy: -159.818054 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -25.372 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -545.972761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.972761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972761 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.057 local terms energy: -162.725770 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -538.739510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.739510 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.072 local terms energy: -155.066029 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -476.116102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.116102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.116102 (E_RNA) where: Base-Base interactions energy: -329.959 where: short stacking energy: -127.483 Base-Backbone interact. energy: -1.505 local terms energy: -145.277404 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -450.328311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.328311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.328311 (E_RNA) where: Base-Base interactions energy: -313.392 where: short stacking energy: -122.584 Base-Backbone interact. energy: -0.106 local terms energy: -136.835267 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -360.747730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.747730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.747730 (E_RNA) where: Base-Base interactions energy: -248.097 where: short stacking energy: -99.550 Base-Backbone interact. energy: 0.638 local terms energy: -113.288299 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -25.678 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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -332.077389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.077389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.077389 (E_RNA) where: Base-Base interactions energy: -224.112 where: short stacking energy: -88.438 Base-Backbone interact. energy: 0.168 local terms energy: -108.133483 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -234.579504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579504 (E_RNA) where: Base-Base interactions energy: -131.736 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.840 local terms energy: -102.741559 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -164.060521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.060521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.060521 (E_RNA) where: Base-Base interactions energy: -79.456 where: short stacking energy: -47.545 Base-Backbone interact. energy: -0.454 local terms energy: -84.150200 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -120.789410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.789410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.789410 (E_RNA) where: Base-Base interactions energy: -35.999 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.985 local terms energy: -83.805015 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -555.620171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620171 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.041 local terms energy: -160.276655 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -551.606066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606066 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.001 local terms energy: -164.364432 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -26.190 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: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -533.416777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.416777 (E_RNA) where: Base-Base interactions energy: -387.601 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.001 local terms energy: -145.814922 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -45.380 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -481.135874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.135874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.135874 (E_RNA) where: Base-Base interactions energy: -343.871 where: short stacking energy: -129.864 Base-Backbone interact. energy: -0.358 local terms energy: -136.906851 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -441.012379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.012379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.012379 (E_RNA) where: Base-Base interactions energy: -305.312 where: short stacking energy: -121.770 Base-Backbone interact. energy: -0.189 local terms energy: -135.511420 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -366.664923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.664923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.664923 (E_RNA) where: Base-Base interactions energy: -248.110 where: short stacking energy: -99.276 Base-Backbone interact. energy: -0.029 local terms energy: -118.607515 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -339.464304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.464304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.464304 (E_RNA) where: Base-Base interactions energy: -215.345 where: short stacking energy: -92.171 Base-Backbone interact. energy: -0.188 local terms energy: -123.931677 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -22.458 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -248.004275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.004275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.004275 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -56.386 Base-Backbone interact. energy: -0.527 local terms energy: -96.732972 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -13.690 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -160.424015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.424015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.424015 (E_RNA) where: Base-Base interactions energy: -85.431 where: short stacking energy: -27.273 Base-Backbone interact. energy: -1.347 local terms energy: -73.645702 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -126.720079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.720079 (E_RNA) where: Base-Base interactions energy: -41.427 where: short stacking energy: -40.015 Base-Backbone interact. energy: -0.338 local terms energy: -84.955327 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: 1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -559.878120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.878120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878120 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.157 local terms energy: -163.735715 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -539.162068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.162068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.162068 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -147.127 Base-Backbone interact. energy: 0.107 local terms energy: -154.307521 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -550.873003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.873003 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.007 local terms energy: -163.825996 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -455.019690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.019690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019690 (E_RNA) where: Base-Base interactions energy: -320.836 where: short stacking energy: -125.787 Base-Backbone interact. energy: -0.132 local terms energy: -134.051919 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -38.304 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -449.880498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.880498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.880498 (E_RNA) where: Base-Base interactions energy: -312.508 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.469 local terms energy: -136.944500 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -382.827400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.827400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827400 (E_RNA) where: Base-Base interactions energy: -255.236 where: short stacking energy: -109.343 Base-Backbone interact. energy: 4.558 local terms energy: -132.149140 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -364.852994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.852994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852994 (E_RNA) where: Base-Base interactions energy: -236.835 where: short stacking energy: -92.836 Base-Backbone interact. energy: -0.303 local terms energy: -127.714852 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -25.071 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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -249.947993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.947993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.947993 (E_RNA) where: Base-Base interactions energy: -147.405 where: short stacking energy: -53.880 Base-Backbone interact. energy: -0.532 local terms energy: -102.010446 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -12.484 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: 49 Temperature: 1.300000 Total energy: -135.545107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.545107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.545107 (E_RNA) where: Base-Base interactions energy: -61.352 where: short stacking energy: -39.581 Base-Backbone interact. energy: -0.180 local terms energy: -74.013094 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: 3.725 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -135.271661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.271661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.271661 (E_RNA) where: Base-Base interactions energy: -57.836 where: short stacking energy: -44.233 Base-Backbone interact. energy: -0.325 local terms energy: -77.110276 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -563.003744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003744 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.011 local terms energy: -167.789778 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -552.435143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.435143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.435143 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.029 local terms energy: -159.150458 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -545.393370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.393370 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.001 local terms energy: -151.019102 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -457.811924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.811924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.811924 (E_RNA) where: Base-Base interactions energy: -324.615 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.276 local terms energy: -132.921293 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -454.487158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.487158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.487158 (E_RNA) where: Base-Base interactions energy: -316.325 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.697 local terms energy: -137.464613 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -380.551378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.551378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.551378 (E_RNA) where: Base-Base interactions energy: -264.530 where: short stacking energy: -98.935 Base-Backbone interact. energy: -0.070 local terms energy: -115.951922 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -18.459 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -362.348855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.348855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.348855 (E_RNA) where: Base-Base interactions energy: -243.112 where: short stacking energy: -93.038 Base-Backbone interact. energy: -0.683 local terms energy: -118.553849 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -26.989 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -295.821744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.821744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.821744 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.387 local terms energy: -104.260703 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -13.453 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: 50 Temperature: 1.300000 Total energy: -125.823366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.823366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.823366 (E_RNA) where: Base-Base interactions energy: -40.993 where: short stacking energy: -35.071 Base-Backbone interact. energy: -0.710 local terms energy: -84.120260 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -5.666 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -133.426274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.426274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.426274 (E_RNA) where: Base-Base interactions energy: -47.266 where: short stacking energy: -43.657 Base-Backbone interact. energy: -0.723 local terms energy: -85.633894 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -559.547507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.547507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.547507 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.031 local terms energy: -164.527066 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -546.044648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.044648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.044648 (E_RNA) where: Base-Base interactions energy: -383.960 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.075 local terms energy: -162.010476 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -544.649219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649219 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.015 local terms energy: -161.597711 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -456.826902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.826902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.826902 (E_RNA) where: Base-Base interactions energy: -319.074 where: short stacking energy: -127.140 Base-Backbone interact. energy: 3.106 local terms energy: -142.347132 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -37.746 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -448.488188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.488188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.488188 (E_RNA) where: Base-Base interactions energy: -315.136 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.192 local terms energy: -133.160554 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -358.882462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.882462 (E_RNA) where: Base-Base interactions energy: -236.539 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.137 local terms energy: -122.206099 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -11.665 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -369.561363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.561363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.561363 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -91.204 Base-Backbone interact. energy: 0.833 local terms energy: -123.507762 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -21.053 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -298.788515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.788515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.788515 (E_RNA) where: Base-Base interactions energy: -183.361 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.225 local terms energy: -115.202606 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -14.623 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -124.208872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.208872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.208872 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -41.319 Base-Backbone interact. energy: -0.150 local terms energy: -83.238653 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -126.007055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.007055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.007055 (E_RNA) where: Base-Base interactions energy: -37.960 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.693 local terms energy: -87.353994 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: 6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -561.003659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.003659 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.003 local terms energy: -163.453192 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -541.829775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.829775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829775 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.022 local terms energy: -148.499733 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -16.572 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: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -544.250894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.250894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250894 (E_RNA) where: Base-Base interactions energy: -392.786 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.001 local terms energy: -151.463958 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.948 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -451.767841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.767841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.767841 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -124.633 Base-Backbone interact. energy: -0.044 local terms energy: -135.811909 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -34.230 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: 52 Temperature: 1.100000 Total energy: -450.921868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.921868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.921868 (E_RNA) where: Base-Base interactions energy: -323.178 where: short stacking energy: -127.466 Base-Backbone interact. energy: 0.488 local terms energy: -128.232462 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -379.360316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.360316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360316 (E_RNA) where: Base-Base interactions energy: -254.858 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.845 local terms energy: -123.657340 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -335.681246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.681246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.681246 (E_RNA) where: Base-Base interactions energy: -208.265 where: short stacking energy: -90.275 Base-Backbone interact. energy: -0.587 local terms energy: -126.828828 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -348.294626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.294626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.294626 (E_RNA) where: Base-Base interactions energy: -233.822 where: short stacking energy: -92.445 Base-Backbone interact. energy: -0.229 local terms energy: -114.244036 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -128.922138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.922138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.922138 (E_RNA) where: Base-Base interactions energy: -42.152 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.557 local terms energy: -86.213748 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -117.665277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.665277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.665277 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.246 local terms energy: -82.469695 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -556.608815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.608815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608815 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.009 local terms energy: -165.998357 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.256 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -551.772272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.772272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772272 (E_RNA) where: Base-Base interactions energy: -388.070 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.123 local terms energy: -163.579650 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -540.566510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.566510 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.011 local terms energy: -155.484625 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -481.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.809435 (E_RNA) where: Base-Base interactions energy: -346.434 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.421 local terms energy: -134.953920 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -37.894 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -419.525869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.525869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.525869 (E_RNA) where: Base-Base interactions energy: -294.509 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.081 local terms energy: -124.935658 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -395.256535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.256535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.256535 (E_RNA) where: Base-Base interactions energy: -261.736 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.723 local terms energy: -132.797510 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -316.539617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.539617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.539617 (E_RNA) where: Base-Base interactions energy: -197.747 where: short stacking energy: -85.083 Base-Backbone interact. energy: 0.232 local terms energy: -119.023763 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -365.705034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.705034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.705034 (E_RNA) where: Base-Base interactions energy: -237.265 where: short stacking energy: -100.665 Base-Backbone interact. energy: -0.678 local terms energy: -127.761695 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -133.526292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.526292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.526292 (E_RNA) where: Base-Base interactions energy: -48.264 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.470 local terms energy: -84.792897 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -141.294910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.294910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.294910 (E_RNA) where: Base-Base interactions energy: -50.820 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.430 local terms energy: -90.366363 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -557.550497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550497 (E_RNA) where: Base-Base interactions energy: -398.830 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.045 local terms energy: -158.674938 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.077 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: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -560.405511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.405511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.405511 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.023 local terms energy: -160.789987 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.737 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -549.072449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.072449 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.001 local terms energy: -158.958519 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -467.868619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.868619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.868619 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -122.584 Base-Backbone interact. energy: -0.067 local terms energy: -144.112053 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -32.457 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -452.196978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.196978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.196978 (E_RNA) where: Base-Base interactions energy: -313.966 where: short stacking energy: -127.101 Base-Backbone interact. energy: -0.750 local terms energy: -137.481063 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -399.694635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.694635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.694635 (E_RNA) where: Base-Base interactions energy: -278.332 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.479 local terms energy: -120.883668 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -38.510 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: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -376.707715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.707715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.707715 (E_RNA) where: Base-Base interactions energy: -241.297 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.080 local terms energy: -135.330716 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -353.325872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.325872 (E_RNA) where: Base-Base interactions energy: -226.184 where: short stacking energy: -93.795 Base-Backbone interact. energy: 0.934 local terms energy: -128.076487 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -33.035 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -147.369987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.369987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.369987 (E_RNA) where: Base-Base interactions energy: -72.014 where: short stacking energy: -36.743 Base-Backbone interact. energy: 0.934 local terms energy: -76.290280 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -128.590373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.590373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.590373 (E_RNA) where: Base-Base interactions energy: -65.367 where: short stacking energy: -45.371 Base-Backbone interact. energy: -0.685 local terms energy: -62.537798 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -2.308 tors. eta vs tors. theta energy: 0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -569.722901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722901 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.378743 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.770 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: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -556.392709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.392709 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.294 local terms energy: -152.137151 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -547.603096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.603096 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.001 local terms energy: -149.825874 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.422 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: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -445.357850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.357850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.357850 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -115.151 Base-Backbone interact. energy: -0.952 local terms energy: -137.829548 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -457.985210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.985210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.985210 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -131.788 Base-Backbone interact. energy: -1.028 local terms energy: -132.453565 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -384.392399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.392399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.392399 (E_RNA) where: Base-Base interactions energy: -248.587 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.992 local terms energy: -134.813517 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -373.189112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.189112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.189112 (E_RNA) where: Base-Base interactions energy: -236.110 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.772 local terms energy: -136.306980 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -359.649307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.649307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.649307 (E_RNA) where: Base-Base interactions energy: -237.995 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.303 local terms energy: -121.351625 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -138.101648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.101648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.101648 (E_RNA) where: Base-Base interactions energy: -62.513 where: short stacking energy: -48.100 Base-Backbone interact. energy: -0.917 local terms energy: -75.409466 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -126.506001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.506001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.506001 (E_RNA) where: Base-Base interactions energy: -56.385 where: short stacking energy: -36.238 Base-Backbone interact. energy: 1.054 local terms energy: -71.174626 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: 5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -557.530225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.530225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530225 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.003 local terms energy: -154.282764 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -561.438531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.438531 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.091 local terms energy: -159.102632 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -543.159649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.159649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159649 (E_RNA) where: Base-Base interactions energy: -385.012 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.005 local terms energy: -158.141949 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.431 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -432.814789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.814789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.814789 (E_RNA) where: Base-Base interactions energy: -298.731 where: short stacking energy: -124.514 Base-Backbone interact. energy: 1.152 local terms energy: -135.235718 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -35.016 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -473.029310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.029310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.029310 (E_RNA) where: Base-Base interactions energy: -334.897 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.088 local terms energy: -138.044150 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -397.622674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.622674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.622674 (E_RNA) where: Base-Base interactions energy: -273.711 where: short stacking energy: -110.318 Base-Backbone interact. energy: 1.142 local terms energy: -125.053485 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -397.295774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.295774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.295774 (E_RNA) where: Base-Base interactions energy: -275.992 where: short stacking energy: -109.312 Base-Backbone interact. energy: -1.003 local terms energy: -120.301230 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -359.778870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.778870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778870 (E_RNA) where: Base-Base interactions energy: -237.196 where: short stacking energy: -101.868 Base-Backbone interact. energy: 0.318 local terms energy: -122.900362 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -153.086159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.086159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.086159 (E_RNA) where: Base-Base interactions energy: -81.430 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.199 local terms energy: -71.457692 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -135.354631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.354631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.354631 (E_RNA) where: Base-Base interactions energy: -57.271 where: short stacking energy: -39.397 Base-Backbone interact. energy: -1.846 local terms energy: -76.253675 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -557.198399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198399 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.016 local terms energy: -157.241371 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.319 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -553.534597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534597 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.000 local terms energy: -165.760030 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.130 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: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -546.166189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.166189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.166189 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.634 local terms energy: -147.499975 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -22.758 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: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -473.255127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.255127 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -124.748 Base-Backbone interact. energy: -1.253 local terms energy: -116.186183 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -418.842571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.842571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.842571 (E_RNA) where: Base-Base interactions energy: -289.800 where: short stacking energy: -109.568 Base-Backbone interact. energy: -0.640 local terms energy: -128.402103 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -30.351 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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -395.396198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.396198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.396198 (E_RNA) where: Base-Base interactions energy: -260.955 where: short stacking energy: -110.588 Base-Backbone interact. energy: -0.303 local terms energy: -134.137693 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -31.895 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -388.897048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.897048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.897048 (E_RNA) where: Base-Base interactions energy: -258.227 where: short stacking energy: -112.985 Base-Backbone interact. energy: -0.226 local terms energy: -130.443630 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -331.787804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.787804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.787804 (E_RNA) where: Base-Base interactions energy: -226.957 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.905 local terms energy: -103.925637 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -24.685 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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -132.684927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.684927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.684927 (E_RNA) where: Base-Base interactions energy: -56.078 where: short stacking energy: -42.882 Base-Backbone interact. energy: 0.596 local terms energy: -77.202876 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -118.513420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.513420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.513420 (E_RNA) where: Base-Base interactions energy: -27.394 where: short stacking energy: -27.394 Base-Backbone interact. energy: 0.771 local terms energy: -91.891329 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -557.462692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462692 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.047 local terms energy: -164.751840 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -552.505344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.505344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.505344 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.003 local terms energy: -150.087031 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -24.301 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: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -547.352851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352851 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.001 local terms energy: -165.743610 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -481.215041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.215041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.215041 (E_RNA) where: Base-Base interactions energy: -343.124 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.550 local terms energy: -137.540799 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -401.440536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.440536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.440536 (E_RNA) where: Base-Base interactions energy: -274.763 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.112 local terms energy: -126.565443 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -35.942 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: 58 Temperature: 1.150000 Total energy: -418.559581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.559581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.559581 (E_RNA) where: Base-Base interactions energy: -292.503 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.320 local terms energy: -125.736286 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -31.867 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -387.722687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.722687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.722687 (E_RNA) where: Base-Base interactions energy: -274.184 where: short stacking energy: -108.939 Base-Backbone interact. energy: 1.348 local terms energy: -114.886795 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -317.384302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.384302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.384302 (E_RNA) where: Base-Base interactions energy: -200.266 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.396 local terms energy: -116.722088 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -132.138246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.138246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.138246 (E_RNA) where: Base-Base interactions energy: -49.103 where: short stacking energy: -39.189 Base-Backbone interact. energy: -0.061 local terms energy: -82.973906 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -151.361854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.361854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.361854 (E_RNA) where: Base-Base interactions energy: -69.607 where: short stacking energy: -49.998 Base-Backbone interact. energy: 0.092 local terms energy: -81.847173 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -566.771496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.771496 (E_RNA) where: Base-Base interactions energy: -404.725 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.020 local terms energy: -162.025932 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -16.455 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -541.431512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.431512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.431512 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.002 local terms energy: -160.941663 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -45.906 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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -545.599506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.599506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599506 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.053 local terms energy: -148.874593 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.338 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -466.371508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.371508 (E_RNA) where: Base-Base interactions energy: -340.657 where: short stacking energy: -130.100 Base-Backbone interact. energy: 0.823 local terms energy: -126.614557 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -410.719976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.719976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.719976 (E_RNA) where: Base-Base interactions energy: -279.246 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.234 local terms energy: -131.240734 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -460.907895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.907895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.907895 (E_RNA) where: Base-Base interactions energy: -321.532 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.919 local terms energy: -138.457025 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -391.477701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.477701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.477701 (E_RNA) where: Base-Base interactions energy: -260.463 where: short stacking energy: -105.287 Base-Backbone interact. energy: 0.639 local terms energy: -131.653711 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -32.396 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: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -345.039717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.039717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.039717 (E_RNA) where: Base-Base interactions energy: -234.166 where: short stacking energy: -92.286 Base-Backbone interact. energy: 0.375 local terms energy: -111.508989 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -136.977362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.977362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.977362 (E_RNA) where: Base-Base interactions energy: -67.180 where: short stacking energy: -37.231 Base-Backbone interact. energy: 0.299 local terms energy: -70.096614 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -133.843126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.843126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.843126 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -35.378 Base-Backbone interact. energy: -1.245 local terms energy: -90.397143 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -574.367983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.367983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367983 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.117 local terms energy: -172.928250 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -550.690205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690205 (E_RNA) where: Base-Base interactions energy: -389.877 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.245 local terms energy: -160.568823 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -46.820 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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -543.001137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001137 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.001 local terms energy: -163.096922 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.098 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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -457.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.401106 (E_RNA) where: Base-Base interactions energy: -318.625 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.242 local terms energy: -138.534018 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -36.061 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: 60 Temperature: 1.100000 Total energy: -446.867509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.867509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.867509 (E_RNA) where: Base-Base interactions energy: -313.364 where: short stacking energy: -114.553 Base-Backbone interact. energy: 1.027 local terms energy: -134.530815 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -391.596849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.596849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.596849 (E_RNA) where: Base-Base interactions energy: -273.127 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.542 local terms energy: -117.927643 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.336 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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -365.753328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.753328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.753328 (E_RNA) where: Base-Base interactions energy: -255.779 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.367 local terms energy: -109.607355 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -25.508 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -357.604006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.604006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.604006 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.875 local terms energy: -119.063861 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -20.692 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: 4.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -143.732507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.732507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.732507 (E_RNA) where: Base-Base interactions energy: -67.243 where: short stacking energy: -43.637 Base-Backbone interact. energy: -0.531 local terms energy: -75.958579 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -126.341127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.341127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.341127 (E_RNA) where: Base-Base interactions energy: -44.418 where: short stacking energy: -28.477 Base-Backbone interact. energy: -1.516 local terms energy: -80.406759 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: 7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -558.786480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.786480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786480 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.004 local terms energy: -169.657152 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -50.504 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: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -553.895386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895386 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.034 local terms energy: -155.160029 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.751 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: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -530.918049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.918049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.918049 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.043 local terms energy: -146.098248 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -461.349451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.349451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.349451 (E_RNA) where: Base-Base interactions energy: -323.708 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.808 local terms energy: -136.833489 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -469.999144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.999144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.999144 (E_RNA) where: Base-Base interactions energy: -330.038 where: short stacking energy: -125.002 Base-Backbone interact. energy: 2.506 local terms energy: -142.467240 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -38.830 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -410.718519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.718519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.718519 (E_RNA) where: Base-Base interactions energy: -269.784 where: short stacking energy: -109.170 Base-Backbone interact. energy: 0.400 local terms energy: -141.334510 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -352.355642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.355642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.355642 (E_RNA) where: Base-Base interactions energy: -233.308 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.986 local terms energy: -118.061927 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -362.070145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.070145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.070145 (E_RNA) where: Base-Base interactions energy: -245.774 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.705 local terms energy: -115.591204 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -135.345503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.345503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.345503 (E_RNA) where: Base-Base interactions energy: -45.042 where: short stacking energy: -23.768 Base-Backbone interact. energy: 0.915 local terms energy: -91.219234 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -129.412399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.412399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.412399 (E_RNA) where: Base-Base interactions energy: -48.501 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.308 local terms energy: -80.602996 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: 0.440 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: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -554.290429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290429 (E_RNA) where: Base-Base interactions energy: -405.391 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.631 local terms energy: -148.267995 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -25.121 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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -547.396471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.396471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.396471 (E_RNA) where: Base-Base interactions energy: -389.842 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.588 local terms energy: -156.965857 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -550.121342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.121342 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -153.903 Base-Backbone interact. energy: 0.094 local terms energy: -159.997318 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -27.418 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -492.857635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857635 (E_RNA) where: Base-Base interactions energy: -355.745 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.216 local terms energy: -136.897096 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -35.591 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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -417.166566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.166566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.166566 (E_RNA) where: Base-Base interactions energy: -294.452 where: short stacking energy: -115.804 Base-Backbone interact. energy: 1.017 local terms energy: -123.731663 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -445.937390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.937390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.937390 (E_RNA) where: Base-Base interactions energy: -308.609 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.355 local terms energy: -136.973097 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -385.737320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.737320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.737320 (E_RNA) where: Base-Base interactions energy: -260.541 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.596 local terms energy: -124.600676 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -333.985439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.985439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.985439 (E_RNA) where: Base-Base interactions energy: -223.224 where: short stacking energy: -88.821 Base-Backbone interact. energy: -0.129 local terms energy: -110.632830 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -136.947652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.947652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.947652 (E_RNA) where: Base-Base interactions energy: -58.849 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.116 local terms energy: -77.982695 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -124.664851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.664851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.664851 (E_RNA) where: Base-Base interactions energy: -38.719 where: short stacking energy: -36.620 Base-Backbone interact. energy: -0.317 local terms energy: -86.254683 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -562.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507883 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.002 local terms energy: -160.971222 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -553.087245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087245 (E_RNA) where: Base-Base interactions energy: -390.626 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.017 local terms energy: -162.443922 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -23.422 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: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -534.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.574223 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.090 local terms energy: -157.389724 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -486.007052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.007052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.007052 (E_RNA) where: Base-Base interactions energy: -350.051 where: short stacking energy: -131.086 Base-Backbone interact. energy: -0.304 local terms energy: -135.652349 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -433.763748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.763748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.763748 (E_RNA) where: Base-Base interactions energy: -298.353 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.032 local terms energy: -137.734345 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -451.710761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.710761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.710761 (E_RNA) where: Base-Base interactions energy: -326.563 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.417 local terms energy: -124.731289 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -376.578433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.578433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.578433 (E_RNA) where: Base-Base interactions energy: -250.532 where: short stacking energy: -91.615 Base-Backbone interact. energy: 0.788 local terms energy: -126.834822 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -331.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.249645 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -93.849 Base-Backbone interact. energy: 0.029 local terms energy: -118.044570 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -28.846 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: 63 Temperature: 1.300000 Total energy: -143.438695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.438695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.438695 (E_RNA) where: Base-Base interactions energy: -49.052 where: short stacking energy: -33.745 Base-Backbone interact. energy: -0.610 local terms energy: -94.893111 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: 2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -125.283031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.283031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.283031 (E_RNA) where: Base-Base interactions energy: -57.869 where: short stacking energy: -33.011 Base-Backbone interact. energy: -1.408 local terms energy: -66.006842 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: 6.096 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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -557.592214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592214 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.003 local terms energy: -155.328910 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -546.556392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556392 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.157 local terms energy: -154.584816 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -535.184975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.184975 (E_RNA) where: Base-Base interactions energy: -386.930 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.281 local terms energy: -148.731076 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -470.154244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.154244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.154244 (E_RNA) where: Base-Base interactions energy: -330.547 where: short stacking energy: -123.435 Base-Backbone interact. energy: -0.436 local terms energy: -139.171664 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -450.195180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.195180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.195180 (E_RNA) where: Base-Base interactions energy: -321.145 where: short stacking energy: -115.475 Base-Backbone interact. energy: 2.372 local terms energy: -131.422196 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -406.019167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.019167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.019167 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -106.899 Base-Backbone interact. energy: 0.134 local terms energy: -144.510206 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -395.246534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.246534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.246534 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -99.953 Base-Backbone interact. energy: 1.326 local terms energy: -121.455957 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -307.122761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.122761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122761 (E_RNA) where: Base-Base interactions energy: -199.758 where: short stacking energy: -78.188 Base-Backbone interact. energy: 0.246 local terms energy: -107.610827 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -129.052253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.052253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.052253 (E_RNA) where: Base-Base interactions energy: -42.276 where: short stacking energy: -30.008 Base-Backbone interact. energy: 2.214 local terms energy: -88.989754 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -139.399572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.399572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.399572 (E_RNA) where: Base-Base interactions energy: -55.778 where: short stacking energy: -42.206 Base-Backbone interact. energy: -0.289 local terms energy: -83.333430 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -555.091827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.091827 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.156 local terms energy: -157.104460 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -552.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.550992 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.001 local terms energy: -161.468552 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -531.392940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.392940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.392940 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.067 local terms energy: -154.447045 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -460.563848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.563848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.563848 (E_RNA) where: Base-Base interactions energy: -324.079 where: short stacking energy: -125.982 Base-Backbone interact. energy: 0.334 local terms energy: -136.819193 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -439.127999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.127999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.127999 (E_RNA) where: Base-Base interactions energy: -310.758 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.675 local terms energy: -127.695412 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -423.066206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.066206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.066206 (E_RNA) where: Base-Base interactions energy: -295.082 where: short stacking energy: -128.360 Base-Backbone interact. energy: -0.457 local terms energy: -127.835056 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -432.875443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.875443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.875443 (E_RNA) where: Base-Base interactions energy: -301.530 where: short stacking energy: -109.177 Base-Backbone interact. energy: 2.872 local terms energy: -134.490916 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -316.256444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.256444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.256444 (E_RNA) where: Base-Base interactions energy: -214.518 where: short stacking energy: -85.317 Base-Backbone interact. energy: 2.261 local terms energy: -103.999185 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -19.256 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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -136.257266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.257266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.257266 (E_RNA) where: Base-Base interactions energy: -50.624 where: short stacking energy: -36.029 Base-Backbone interact. energy: -1.139 local terms energy: -84.494551 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: 8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -122.963662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.963662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.963662 (E_RNA) where: Base-Base interactions energy: -44.493 where: short stacking energy: -35.449 Base-Backbone interact. energy: -0.449 local terms energy: -78.021888 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -1.438 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: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -558.727193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.727193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727193 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.182 local terms energy: -158.134801 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -553.109415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.109415 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.004 local terms energy: -159.806401 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.884 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -533.848944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.848944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.848944 (E_RNA) where: Base-Base interactions energy: -384.075 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.124 local terms energy: -150.020077 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.599 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: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -475.798084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.798084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.798084 (E_RNA) where: Base-Base interactions energy: -339.171 where: short stacking energy: -130.470 Base-Backbone interact. energy: 1.523 local terms energy: -138.150471 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -452.564084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.564084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.564084 (E_RNA) where: Base-Base interactions energy: -305.620 where: short stacking energy: -116.537 Base-Backbone interact. energy: -1.262 local terms energy: -145.682461 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -421.576850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.576850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.576850 (E_RNA) where: Base-Base interactions energy: -282.933 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.197 local terms energy: -138.448920 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.166 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: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -450.283522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.283522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.283522 (E_RNA) where: Base-Base interactions energy: -321.431 where: short stacking energy: -119.474 Base-Backbone interact. energy: -0.676 local terms energy: -128.176099 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -324.280158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.280158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.280158 (E_RNA) where: Base-Base interactions energy: -208.056 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.385 local terms energy: -115.839230 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -19.264 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -146.010792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.010792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.010792 (E_RNA) where: Base-Base interactions energy: -57.883 where: short stacking energy: -37.163 Base-Backbone interact. energy: -2.066 local terms energy: -86.061645 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -139.446481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.446481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.446481 (E_RNA) where: Base-Base interactions energy: -51.197 where: short stacking energy: -28.590 Base-Backbone interact. energy: -0.583 local terms energy: -87.667268 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -562.001886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001886 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.001 local terms energy: -164.127891 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -556.704677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704677 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.240 local terms energy: -164.693566 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -541.433390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.433390 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.008 local terms energy: -161.432402 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -457.559563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.559563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559563 (E_RNA) where: Base-Base interactions energy: -326.428 where: short stacking energy: -120.626 Base-Backbone interact. energy: 2.843 local terms energy: -133.974781 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -441.526322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.526322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.526322 (E_RNA) where: Base-Base interactions energy: -308.659 where: short stacking energy: -116.868 Base-Backbone interact. energy: -0.103 local terms energy: -132.764171 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -452.923670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.923670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.923670 (E_RNA) where: Base-Base interactions energy: -333.352 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.218 local terms energy: -119.353106 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -399.416149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.416149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.416149 (E_RNA) where: Base-Base interactions energy: -285.112 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.072 local terms energy: -114.232894 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -326.528496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.528496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.528496 (E_RNA) where: Base-Base interactions energy: -209.532 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.119 local terms energy: -116.878106 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -146.511143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.511143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.511143 (E_RNA) where: Base-Base interactions energy: -72.597 where: short stacking energy: -48.467 Base-Backbone interact. energy: 1.671 local terms energy: -75.584776 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -121.224326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.224326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.224326 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -27.552 Base-Backbone interact. energy: -1.018 local terms energy: -79.066621 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: 2.192 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -553.219620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219620 (E_RNA) where: Base-Base interactions energy: -384.354 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.001 local terms energy: -168.865116 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -554.810020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.810020 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.001 local terms energy: -150.481869 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.266 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -547.786458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.786458 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.167 local terms energy: -149.816441 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -25.197 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -459.812835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.812835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.812835 (E_RNA) where: Base-Base interactions energy: -329.271 where: short stacking energy: -116.148 Base-Backbone interact. energy: 2.042 local terms energy: -132.582987 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -33.456 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -473.472043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.472043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.472043 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -124.848 Base-Backbone interact. energy: -1.032 local terms energy: -133.751020 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.380 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -491.614388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.614388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.614388 (E_RNA) where: Base-Base interactions energy: -353.818 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.017 local terms energy: -137.779261 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -378.111734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.111734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.111734 (E_RNA) where: Base-Base interactions energy: -256.642 where: short stacking energy: -110.861 Base-Backbone interact. energy: -0.210 local terms energy: -121.272493 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -342.856910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.856910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.856910 (E_RNA) where: Base-Base interactions energy: -219.796 where: short stacking energy: -93.937 Base-Backbone interact. energy: -0.240 local terms energy: -122.820974 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -25.458 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: 68 Temperature: 1.300000 Total energy: -151.582003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.582003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.582003 (E_RNA) where: Base-Base interactions energy: -74.884 where: short stacking energy: -40.172 Base-Backbone interact. energy: -1.187 local terms energy: -75.511773 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -140.919374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.919374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.919374 (E_RNA) where: Base-Base interactions energy: -60.613 where: short stacking energy: -40.336 Base-Backbone interact. energy: -0.497 local terms energy: -79.808776 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: 0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -558.211288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211288 (E_RNA) where: Base-Base interactions energy: -394.110 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.295 local terms energy: -163.806674 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -558.300470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300470 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.001 local terms energy: -157.146806 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -546.773339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773339 (E_RNA) where: Base-Base interactions energy: -387.844 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.004 local terms energy: -158.925426 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -470.648791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.648791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.648791 (E_RNA) where: Base-Base interactions energy: -336.426 where: short stacking energy: -125.962 Base-Backbone interact. energy: 0.522 local terms energy: -134.855823 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -438.659148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.659148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.659148 (E_RNA) where: Base-Base interactions energy: -299.433 where: short stacking energy: -114.400 Base-Backbone interact. energy: -1.763 local terms energy: -137.462513 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -25.999 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -509.871495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.871495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871495 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.648 local terms energy: -142.531889 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -413.373136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.373136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.373136 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.183 local terms energy: -120.261871 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -340.430922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.430922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.430922 (E_RNA) where: Base-Base interactions energy: -229.398 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.694 local terms energy: -111.117286 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -125.548288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.548288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.548288 (E_RNA) where: Base-Base interactions energy: -39.223 where: short stacking energy: -28.318 Base-Backbone interact. energy: 1.138 local terms energy: -87.463832 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -136.654465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.654465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.654465 (E_RNA) where: Base-Base interactions energy: -52.281 where: short stacking energy: -49.758 Base-Backbone interact. energy: -0.254 local terms energy: -84.119180 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -3.991 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -566.798838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.798838 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.001 local terms energy: -164.939092 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -547.049629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.049629 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.000 local terms energy: -150.892867 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -541.011785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011785 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.003 local terms energy: -153.186709 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -25.687 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: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -460.868247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.868247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.868247 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -131.076 Base-Backbone interact. energy: 0.646 local terms energy: -129.340931 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -521.932100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.932100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.932100 (E_RNA) where: Base-Base interactions energy: -375.663 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.281 local terms energy: -145.988189 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -452.634850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.634850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.634850 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.561 local terms energy: -124.934601 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -30.589 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -428.725509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.725509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.725509 (E_RNA) where: Base-Base interactions energy: -298.074 where: short stacking energy: -121.906 Base-Backbone interact. energy: 1.592 local terms energy: -133.008805 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -321.290252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.290252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.290252 (E_RNA) where: Base-Base interactions energy: -209.376 where: short stacking energy: -87.401 Base-Backbone interact. energy: -0.206 local terms energy: -112.902072 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -139.740784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.740784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.740784 (E_RNA) where: Base-Base interactions energy: -44.794 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.347 local terms energy: -94.600619 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: 2.381 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: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -128.870880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.870880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.870880 (E_RNA) where: Base-Base interactions energy: -40.495 where: short stacking energy: -34.369 Base-Backbone interact. energy: -1.185 local terms energy: -87.191165 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: 0.504 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: 71 Temperature: 0.900000 Total energy: -553.525930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.525930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.525930 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.003 local terms energy: -158.051391 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -558.673480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.673480 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.306 local terms energy: -160.028819 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.253 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -547.139142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.139142 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.013 local terms energy: -150.718063 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.104 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: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -537.889956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.889956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.889956 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.101 local terms energy: -150.864041 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -450.274693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.274693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.274693 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.162 local terms energy: -132.003910 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -449.455243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.455243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.455243 (E_RNA) where: Base-Base interactions energy: -327.024 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.019 local terms energy: -122.412240 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -451.272850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.272850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.272850 (E_RNA) where: Base-Base interactions energy: -335.355 where: short stacking energy: -126.107 Base-Backbone interact. energy: 0.296 local terms energy: -116.213655 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -30.764 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: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -309.601366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.601366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.601366 (E_RNA) where: Base-Base interactions energy: -208.241 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.709 local terms energy: -100.651448 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -144.595898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.595898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.595898 (E_RNA) where: Base-Base interactions energy: -49.020 where: short stacking energy: -36.672 Base-Backbone interact. energy: -1.191 local terms energy: -94.789997 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: 2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -137.731010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.731010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.731010 (E_RNA) where: Base-Base interactions energy: -50.343 where: short stacking energy: -50.471 Base-Backbone interact. energy: -0.290 local terms energy: -87.306732 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -558.028175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.028175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.028175 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.034 local terms energy: -160.939374 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -547.326218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326218 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.292 local terms energy: -150.574407 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.361 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -535.129458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.129458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.129458 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.006 local terms energy: -150.413940 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -526.336441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.336441 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -145.872 Base-Backbone interact. energy: 0.372 local terms energy: -147.751307 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -47.577 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -457.914838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.914838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914838 (E_RNA) where: Base-Base interactions energy: -327.404 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.442 local terms energy: -130.069654 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -478.588045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.588045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588045 (E_RNA) where: Base-Base interactions energy: -356.751 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.285 local terms energy: -121.551893 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -449.239621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.239621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.239621 (E_RNA) where: Base-Base interactions energy: -316.562 where: short stacking energy: -115.911 Base-Backbone interact. energy: 0.625 local terms energy: -133.301993 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -352.388195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.388195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.388195 (E_RNA) where: Base-Base interactions energy: -237.364 where: short stacking energy: -92.442 Base-Backbone interact. energy: 0.870 local terms energy: -115.894622 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -23.296 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -159.249266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.249266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.249266 (E_RNA) where: Base-Base interactions energy: -64.915 where: short stacking energy: -49.161 Base-Backbone interact. energy: -0.530 local terms energy: -93.804046 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -0.099 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -131.788114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.788114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.788114 (E_RNA) where: Base-Base interactions energy: -49.209 where: short stacking energy: -41.936 Base-Backbone interact. energy: -0.497 local terms energy: -84.050346 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -560.982907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982907 (E_RNA) where: Base-Base interactions energy: -395.372 where: short stacking energy: -155.477 Base-Backbone interact. energy: 0.171 local terms energy: -165.781766 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -557.066959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.066959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.066959 (E_RNA) where: Base-Base interactions energy: -392.786 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.001 local terms energy: -165.201004 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -534.333142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333142 (E_RNA) where: Base-Base interactions energy: -380.866 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.004 local terms energy: -153.463107 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -527.643964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.643964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.643964 (E_RNA) where: Base-Base interactions energy: -382.256 where: short stacking energy: -143.486 Base-Backbone interact. energy: 0.868 local terms energy: -146.256050 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -25.330 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -466.359940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.359940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.359940 (E_RNA) where: Base-Base interactions energy: -336.454 where: short stacking energy: -133.028 Base-Backbone interact. energy: -0.274 local terms energy: -129.631885 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -444.091721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.091721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.091721 (E_RNA) where: Base-Base interactions energy: -314.415 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.464 local terms energy: -129.212785 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -507.311150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.311150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.311150 (E_RNA) where: Base-Base interactions energy: -375.744 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.041 local terms energy: -131.525851 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -44.204 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -324.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.106265 (E_RNA) where: Base-Base interactions energy: -206.735 where: short stacking energy: -91.330 Base-Backbone interact. energy: -0.331 local terms energy: -119.465186 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -131.899466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.899466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.899466 (E_RNA) where: Base-Base interactions energy: -49.032 where: short stacking energy: -34.659 Base-Backbone interact. energy: 0.679 local terms energy: -83.546518 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: 5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -135.919982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.919982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.919982 (E_RNA) where: Base-Base interactions energy: -45.870 where: short stacking energy: -40.802 Base-Backbone interact. energy: -0.642 local terms energy: -89.408902 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -554.765755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.765755 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.244 local terms energy: -156.097990 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -554.649400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.649400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649400 (E_RNA) where: Base-Base interactions energy: -385.217 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.025 local terms energy: -169.407486 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -532.305779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.305779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305779 (E_RNA) where: Base-Base interactions energy: -374.344 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.123 local terms energy: -157.838693 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -529.752344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.752344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752344 (E_RNA) where: Base-Base interactions energy: -379.239 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.048 local terms energy: -150.464598 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -458.356099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.356099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.356099 (E_RNA) where: Base-Base interactions energy: -317.018 where: short stacking energy: -121.171 Base-Backbone interact. energy: 2.963 local terms energy: -144.301131 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -38.831 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: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -443.437433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.437433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.437433 (E_RNA) where: Base-Base interactions energy: -319.065 where: short stacking energy: -117.684 Base-Backbone interact. energy: 2.233 local terms energy: -126.605026 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -493.034928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.034928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034928 (E_RNA) where: Base-Base interactions energy: -357.102 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.002 local terms energy: -141.010355 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -358.856581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.856581 (E_RNA) where: Base-Base interactions energy: -236.868 where: short stacking energy: -91.446 Base-Backbone interact. energy: 0.177 local terms energy: -122.166142 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -25.260 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: 74 Temperature: 1.300000 Total energy: -142.171378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.171378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.171378 (E_RNA) where: Base-Base interactions energy: -57.721 where: short stacking energy: -36.873 Base-Backbone interact. energy: -0.625 local terms energy: -83.824701 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -129.933593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.933593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.933593 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -41.069 Base-Backbone interact. energy: -0.190 local terms energy: -84.306186 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: 5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -559.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726950 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.219 local terms energy: -162.504162 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.982 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -545.194616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.194616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.194616 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.013 local terms energy: -152.953001 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -536.682800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.682800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682800 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.001 local terms energy: -153.204296 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -538.237291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.237291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.237291 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.002 local terms energy: -146.187454 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.642 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -471.897686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.897686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.897686 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -125.422 Base-Backbone interact. energy: -0.252 local terms energy: -142.178964 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -484.122065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.122065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.122065 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.092 local terms energy: -124.514597 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -426.732852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.732852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.732852 (E_RNA) where: Base-Base interactions energy: -311.232 where: short stacking energy: -111.441 Base-Backbone interact. energy: 0.593 local terms energy: -116.094550 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -359.612046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.612046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.612046 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -97.691 Base-Backbone interact. energy: -0.576 local terms energy: -121.112245 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -160.061711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.061711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.061711 (E_RNA) where: Base-Base interactions energy: -66.963 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.845 local terms energy: -92.253646 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -121.238208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.238208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.238208 (E_RNA) where: Base-Base interactions energy: -36.238 where: short stacking energy: -35.271 Base-Backbone interact. energy: 2.346 local terms energy: -88.404008 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: 5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -557.988265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.988265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.988265 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.001 local terms energy: -158.572836 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -547.404070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.404070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404070 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.367 local terms energy: -156.967134 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -542.048433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.048433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.048433 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.003 local terms energy: -159.855473 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.134 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: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -533.259765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.259765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.259765 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.071 local terms energy: -139.886154 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.865 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -488.215515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.215515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.215515 (E_RNA) where: Base-Base interactions energy: -352.323 where: short stacking energy: -134.705 Base-Backbone interact. energy: -0.115 local terms energy: -135.777440 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -464.732133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.732133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.732133 (E_RNA) where: Base-Base interactions energy: -322.182 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.697 local terms energy: -141.852883 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -38.601 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -417.595496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.595496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.595496 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -107.348 Base-Backbone interact. energy: -1.344 local terms energy: -118.009284 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -31.519 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -344.517423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.517423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.517423 (E_RNA) where: Base-Base interactions energy: -232.884 where: short stacking energy: -97.184 Base-Backbone interact. energy: 1.191 local terms energy: -112.824323 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -26.746 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -139.401148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.401148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.401148 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.605 local terms energy: -88.944410 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -132.974371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.974371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.974371 (E_RNA) where: Base-Base interactions energy: -44.238 where: short stacking energy: -43.830 Base-Backbone interact. energy: 0.210 local terms energy: -90.331990 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -22.020 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: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -562.840376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.840376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840376 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.004 local terms energy: -168.714776 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.610 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -555.722707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.722707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.722707 (E_RNA) where: Base-Base interactions energy: -385.606 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.001 local terms energy: -170.116481 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.990 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -540.107969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.107969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107969 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.289 local terms energy: -154.560300 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.758 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: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -524.932847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.932847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932847 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.000 local terms energy: -146.497676 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -46.015 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -491.544421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544421 (E_RNA) where: Base-Base interactions energy: -355.333 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.009 local terms energy: -136.202884 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -453.933970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.933970 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -123.517 Base-Backbone interact. energy: 1.479 local terms energy: -128.234404 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -30.585 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -425.350825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.350825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.350825 (E_RNA) where: Base-Base interactions energy: -301.509 where: short stacking energy: -115.887 Base-Backbone interact. energy: 0.906 local terms energy: -124.747293 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -350.696920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.696920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.696920 (E_RNA) where: Base-Base interactions energy: -230.822 where: short stacking energy: -95.572 Base-Backbone interact. energy: -0.190 local terms energy: -121.385361 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -140.305415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.305415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.305415 (E_RNA) where: Base-Base interactions energy: -56.830 where: short stacking energy: -40.613 Base-Backbone interact. energy: -0.461 local terms energy: -83.014012 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -17.287 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -119.623553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.623553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.623553 (E_RNA) where: Base-Base interactions energy: -42.507 where: short stacking energy: -30.890 Base-Backbone interact. energy: -1.233 local terms energy: -75.883736 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: 12.311 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -563.844029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844029 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.166766 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -552.889588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.889588 (E_RNA) where: Base-Base interactions energy: -383.812 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.088 local terms energy: -168.990290 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -538.049704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049704 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.002 local terms energy: -148.439350 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -533.370927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.370927 (E_RNA) where: Base-Base interactions energy: -385.140 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.002 local terms energy: -148.229030 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -42.217 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: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -504.570870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570870 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.002 local terms energy: -136.412431 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -13.303 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -445.497786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.497786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.497786 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.548 local terms energy: -130.843476 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -434.164128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.164128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.164128 (E_RNA) where: Base-Base interactions energy: -309.493 where: short stacking energy: -112.869 Base-Backbone interact. energy: -1.074 local terms energy: -123.596629 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -394.336025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.336025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.336025 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -114.997 Base-Backbone interact. energy: -0.171 local terms energy: -124.521072 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -153.815948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.815948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.815948 (E_RNA) where: Base-Base interactions energy: -74.085 where: short stacking energy: -46.919 Base-Backbone interact. energy: -0.441 local terms energy: -79.290369 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -118.078954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.078954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.078954 (E_RNA) where: Base-Base interactions energy: -36.723 where: short stacking energy: -32.510 Base-Backbone interact. energy: -0.238 local terms energy: -81.117663 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: 4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -560.278853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278853 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.864 local terms energy: -165.472251 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.926 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: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -552.135823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135823 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.002 local terms energy: -156.652535 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.790 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -547.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871876 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.170 local terms energy: -165.534708 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -517.600513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.600513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.600513 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -136.502 Base-Backbone interact. energy: -0.007 local terms energy: -148.260319 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -505.063312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.063312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.063312 (E_RNA) where: Base-Base interactions energy: -361.339 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.089 local terms energy: -145.532427 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -466.825189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.825189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.825189 (E_RNA) where: Base-Base interactions energy: -336.142 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.309 local terms energy: -130.374315 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -453.472715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.472715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472715 (E_RNA) where: Base-Base interactions energy: -335.137 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.491 local terms energy: -117.844146 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -414.401368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.401368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.401368 (E_RNA) where: Base-Base interactions energy: -280.793 where: short stacking energy: -116.453 Base-Backbone interact. energy: 0.092 local terms energy: -133.701236 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -122.811693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.811693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.811693 (E_RNA) where: Base-Base interactions energy: -44.636 where: short stacking energy: -28.669 Base-Backbone interact. energy: 0.168 local terms energy: -78.632408 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -125.787533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.787533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.787533 (E_RNA) where: Base-Base interactions energy: -45.858 where: short stacking energy: -43.269 Base-Backbone interact. energy: 1.213 local terms energy: -81.143227 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -562.058898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.058898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058898 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.001 local terms energy: -170.348242 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.722 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: 80 Temperature: 0.950000 Total energy: -559.441714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441714 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -158.460428 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.684 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: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -530.537034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.537034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537034 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.013 local terms energy: -145.441234 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -524.088368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.088368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.088368 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.317 local terms energy: -144.370581 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -27.145 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -504.648774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.648774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.648774 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -133.615 Base-Backbone interact. energy: -0.090 local terms energy: -142.999396 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -460.123813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.123813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123813 (E_RNA) where: Base-Base interactions energy: -331.950 where: short stacking energy: -123.134 Base-Backbone interact. energy: -0.417 local terms energy: -127.756921 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -30.214 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -457.809784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.809784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.809784 (E_RNA) where: Base-Base interactions energy: -328.199 where: short stacking energy: -126.344 Base-Backbone interact. energy: 5.784 local terms energy: -135.394697 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -362.014753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.014753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.014753 (E_RNA) where: Base-Base interactions energy: -242.669 where: short stacking energy: -101.458 Base-Backbone interact. energy: 0.067 local terms energy: -119.413383 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -28.749 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: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -154.510151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.510151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.510151 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -43.498 Base-Backbone interact. energy: -1.788 local terms energy: -82.436154 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -118.641083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.641083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.641083 (E_RNA) where: Base-Base interactions energy: -50.177 where: short stacking energy: -23.056 Base-Backbone interact. energy: -0.270 local terms energy: -68.194262 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: 8.223 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -551.258918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.258918 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.002 local terms energy: -156.834595 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -557.613763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613763 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.244 local terms energy: -153.804378 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -539.030037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.030037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030037 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.427 local terms energy: -151.607670 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -541.307897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307897 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.000 local terms energy: -146.181375 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.033 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -522.008323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.008323 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.604 local terms energy: -148.571528 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -471.278175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.278175 (E_RNA) where: Base-Base interactions energy: -345.725 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.265 local terms energy: -125.288357 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -32.820 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -429.928332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.928332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.928332 (E_RNA) where: Base-Base interactions energy: -310.716 where: short stacking energy: -107.421 Base-Backbone interact. energy: 1.014 local terms energy: -120.226308 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -365.477667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.477667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.477667 (E_RNA) where: Base-Base interactions energy: -256.265 where: short stacking energy: -105.445 Base-Backbone interact. energy: -0.050 local terms energy: -109.162792 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -159.606597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.606597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.606597 (E_RNA) where: Base-Base interactions energy: -62.260 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.979 local terms energy: -96.366731 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -123.748894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.748894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.748894 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -36.681 Base-Backbone interact. energy: -3.091 local terms energy: -75.738008 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: 2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -558.318711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.318711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.318711 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.049 local terms energy: -162.290316 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -560.895647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.895647 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.002 local terms energy: -164.551333 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -534.441858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.441858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.441858 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.026 local terms energy: -158.828204 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -538.016197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.016197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.016197 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.427 local terms energy: -148.181537 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -525.841646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.841646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.841646 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.054 local terms energy: -139.515590 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -47.882 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: 82 Temperature: 1.150000 Total energy: -454.956790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.956790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.956790 (E_RNA) where: Base-Base interactions energy: -321.853 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.291 local terms energy: -132.812985 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -34.969 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -409.313983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.313983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.313983 (E_RNA) where: Base-Base interactions energy: -294.973 where: short stacking energy: -114.695 Base-Backbone interact. energy: 0.941 local terms energy: -115.281824 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -440.450239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.450239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.450239 (E_RNA) where: Base-Base interactions energy: -312.634 where: short stacking energy: -116.439 Base-Backbone interact. energy: -1.216 local terms energy: -126.599825 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -132.858471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.858471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.858471 (E_RNA) where: Base-Base interactions energy: -36.855 where: short stacking energy: -27.064 Base-Backbone interact. energy: 0.085 local terms energy: -96.088982 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -126.524633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.524633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.524633 (E_RNA) where: Base-Base interactions energy: -33.104 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.717 local terms energy: -92.704266 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: 8.892 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -565.961538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.961538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961538 (E_RNA) where: Base-Base interactions energy: -392.654 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.299 local terms energy: -173.007814 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.232 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -547.703273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703273 (E_RNA) where: Base-Base interactions energy: -388.537 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.002 local terms energy: -159.164158 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -545.281462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.281462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281462 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.008 local terms energy: -152.474010 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -528.571174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.571174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571174 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.520 local terms energy: -148.847064 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.825 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -522.315330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315330 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.007 local terms energy: -157.780016 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -467.433239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.433239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.433239 (E_RNA) where: Base-Base interactions energy: -327.621 where: short stacking energy: -113.457 Base-Backbone interact. energy: 0.114 local terms energy: -139.925909 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -404.310063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.310063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.310063 (E_RNA) where: Base-Base interactions energy: -278.265 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.594 local terms energy: -125.451581 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -31.337 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -409.663533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.663533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.663533 (E_RNA) where: Base-Base interactions energy: -301.887 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.609 local terms energy: -107.166809 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -127.499881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.499881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.499881 (E_RNA) where: Base-Base interactions energy: -43.201 where: short stacking energy: -13.023 Base-Backbone interact. energy: -0.595 local terms energy: -83.703956 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: 2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -123.993942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.993942 (E_RNA) where: Base-Base interactions energy: -33.372 where: short stacking energy: -26.482 Base-Backbone interact. energy: -1.811 local terms energy: -88.811364 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: 2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -558.782337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.782337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.782337 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.009 local terms energy: -169.633547 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -536.028554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.028554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.028554 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.122 local terms energy: -150.117144 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -43.426 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -539.581496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.581496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581496 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.005 local terms energy: -149.258150 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -521.628794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.628794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628794 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.075 local terms energy: -149.559325 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -511.678538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.678538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.678538 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.001 local terms energy: -145.619170 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.645 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -455.893676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.893676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.893676 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -126.314 Base-Backbone interact. energy: 1.135 local terms energy: -132.524278 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -396.230047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.230047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.230047 (E_RNA) where: Base-Base interactions energy: -284.117 where: short stacking energy: -101.097 Base-Backbone interact. energy: 0.533 local terms energy: -112.645507 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -414.446853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.446853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.446853 (E_RNA) where: Base-Base interactions energy: -283.327 where: short stacking energy: -106.969 Base-Backbone interact. energy: -2.252 local terms energy: -129.147091 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -138.254098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.254098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.254098 (E_RNA) where: Base-Base interactions energy: -44.445 where: short stacking energy: -38.196 Base-Backbone interact. energy: 0.489 local terms energy: -94.298396 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -123.394072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.394072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.394072 (E_RNA) where: Base-Base interactions energy: -45.768 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.509 local terms energy: -77.116377 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: 5.725 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: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -557.742519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.742519 (E_RNA) where: Base-Base interactions energy: -392.442 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.069 local terms energy: -165.231591 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -554.606277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.606277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.606277 (E_RNA) where: Base-Base interactions energy: -391.402 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.029 local terms energy: -163.174798 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -542.732467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.732467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.732467 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.002 local terms energy: -151.124868 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.019 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -541.720270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.720270 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.002 local terms energy: -156.627831 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.869 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -512.911779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.911779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.911779 (E_RNA) where: Base-Base interactions energy: -372.945 where: short stacking energy: -138.878 Base-Backbone interact. energy: -0.065 local terms energy: -139.901414 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -41.965 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -397.534287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.534287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.534287 (E_RNA) where: Base-Base interactions energy: -275.848 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.016 local terms energy: -122.865563 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -462.255831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.255831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.255831 (E_RNA) where: Base-Base interactions energy: -322.484 where: short stacking energy: -124.336 Base-Backbone interact. energy: -1.031 local terms energy: -138.740949 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -37.690 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -411.656593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.656593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.656593 (E_RNA) where: Base-Base interactions energy: -291.116 where: short stacking energy: -110.788 Base-Backbone interact. energy: -0.858 local terms energy: -119.682940 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -154.997698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.997698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.997698 (E_RNA) where: Base-Base interactions energy: -65.080 where: short stacking energy: -38.598 Base-Backbone interact. energy: -0.549 local terms energy: -89.368789 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: 4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -139.790597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.790597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.790597 (E_RNA) where: Base-Base interactions energy: -36.686 where: short stacking energy: -28.335 Base-Backbone interact. energy: -0.050 local terms energy: -103.055056 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -562.528528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.528528 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.001 local terms energy: -156.843381 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -556.267877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.267877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267877 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.577 local terms energy: -160.394460 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.541 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: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -562.898637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898637 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.002 local terms energy: -161.359560 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -522.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879616 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.010 local terms energy: -145.693208 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -528.095804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.095804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.095804 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.001 local terms energy: -161.550018 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -25.424 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -440.531542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.531542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.531542 (E_RNA) where: Base-Base interactions energy: -314.641 where: short stacking energy: -123.572 Base-Backbone interact. energy: -0.104 local terms energy: -125.785997 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -444.358732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.358732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.358732 (E_RNA) where: Base-Base interactions energy: -315.504 where: short stacking energy: -123.489 Base-Backbone interact. energy: 1.315 local terms energy: -130.169889 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -417.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.621173 (E_RNA) where: Base-Base interactions energy: -293.513 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.965 local terms energy: -123.142702 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -25.429 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -169.122416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.122416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.122416 (E_RNA) where: Base-Base interactions energy: -80.411 where: short stacking energy: -54.675 Base-Backbone interact. energy: 1.217 local terms energy: -89.928642 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.229 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: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -138.041574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.041574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.041574 (E_RNA) where: Base-Base interactions energy: -50.396 where: short stacking energy: -34.645 Base-Backbone interact. energy: -0.386 local terms energy: -87.259135 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: 1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -550.365611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365611 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.053 local terms energy: -153.523013 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.121 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -551.522880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.522880 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.053 local terms energy: -156.549477 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.308 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: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -542.056410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.056410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056410 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.002 local terms energy: -152.169664 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -537.565896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.565896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.565896 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.002 local terms energy: -150.500952 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -519.533500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.533500 (E_RNA) where: Base-Base interactions energy: -382.617 where: short stacking energy: -146.279 Base-Backbone interact. energy: 1.063 local terms energy: -137.979552 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -20.178 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -459.597025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.597025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.597025 (E_RNA) where: Base-Base interactions energy: -324.019 where: short stacking energy: -124.209 Base-Backbone interact. energy: 1.042 local terms energy: -136.619577 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -463.151891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.151891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.151891 (E_RNA) where: Base-Base interactions energy: -329.469 where: short stacking energy: -127.960 Base-Backbone interact. energy: -0.209 local terms energy: -133.474591 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -442.744177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.744177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.744177 (E_RNA) where: Base-Base interactions energy: -306.131 where: short stacking energy: -111.176 Base-Backbone interact. energy: -0.551 local terms energy: -136.062347 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -173.240185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.240185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.240185 (E_RNA) where: Base-Base interactions energy: -94.321 where: short stacking energy: -49.332 Base-Backbone interact. energy: -0.286 local terms energy: -78.633286 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -126.281925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.281925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.281925 (E_RNA) where: Base-Base interactions energy: -43.377 where: short stacking energy: -18.025 Base-Backbone interact. energy: -1.118 local terms energy: -81.786689 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -547.788586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.788586 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -149.056240 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -552.187316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.187316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187316 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -163.944 Base-Backbone interact. energy: 0.172 local terms energy: -158.369970 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.682 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: 88 Temperature: 1.000000 Total energy: -540.476385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.476385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.476385 (E_RNA) where: Base-Base interactions energy: -378.147 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.000 local terms energy: -164.047008 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.155 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: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -529.068742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.068742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.068742 (E_RNA) where: Base-Base interactions energy: -370.009 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.006 local terms energy: -159.053685 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.984 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: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -525.990494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.990494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.990494 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.798 local terms energy: -143.929121 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -24.499 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -452.246847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.246847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.246847 (E_RNA) where: Base-Base interactions energy: -328.884 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.622 local terms energy: -122.741267 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -472.605653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.605653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.605653 (E_RNA) where: Base-Base interactions energy: -337.322 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.004 local terms energy: -135.279803 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -419.386983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.386983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.386983 (E_RNA) where: Base-Base interactions energy: -303.981 where: short stacking energy: -107.216 Base-Backbone interact. energy: -1.040 local terms energy: -114.366222 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -22.980 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: 88 Temperature: 1.300000 Total energy: -150.225709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.225709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.225709 (E_RNA) where: Base-Base interactions energy: -53.508 where: short stacking energy: -41.917 Base-Backbone interact. energy: -0.273 local terms energy: -96.444257 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -1.391 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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -145.729588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.729588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.729588 (E_RNA) where: Base-Base interactions energy: -43.779 where: short stacking energy: -45.379 Base-Backbone interact. energy: -0.359 local terms energy: -101.591464 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -9.793 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: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -566.612962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612962 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.017 local terms energy: -158.633569 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.350 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: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -556.673447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673447 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.001 local terms energy: -165.142440 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.465 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -547.311740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.311740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.311740 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.008 local terms energy: -159.639189 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.673 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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -547.038963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.038963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.038963 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.044 local terms energy: -168.406125 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.549 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: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -528.173519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.173519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173519 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.239 local terms energy: -148.382956 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -513.608964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.608964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.608964 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.038 local terms energy: -151.637460 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -459.157768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.157768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.157768 (E_RNA) where: Base-Base interactions energy: -327.878 where: short stacking energy: -122.805 Base-Backbone interact. energy: -1.285 local terms energy: -129.994460 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -34.667 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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -416.190643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.190643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.190643 (E_RNA) where: Base-Base interactions energy: -295.439 where: short stacking energy: -108.176 Base-Backbone interact. energy: 0.781 local terms energy: -121.532893 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -133.081270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.081270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.081270 (E_RNA) where: Base-Base interactions energy: -40.098 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.471 local terms energy: -92.512770 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -153.856498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.856498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.856498 (E_RNA) where: Base-Base interactions energy: -69.520 where: short stacking energy: -39.331 Base-Backbone interact. energy: -0.171 local terms energy: -84.331625 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -566.386318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.386318 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.001 local terms energy: -167.505089 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -26.040 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -546.927020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.927020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927020 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.271 local terms energy: -145.945579 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.700 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: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -540.908012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.908012 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.009 local terms energy: -157.618890 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -527.571591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.571591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.571591 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.006 local terms energy: -149.829807 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.387 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -533.724970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.724970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.724970 (E_RNA) where: Base-Base interactions energy: -377.533 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.000 local terms energy: -159.421657 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -508.181024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.181024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.181024 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.009 local terms energy: -138.332833 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -419.951656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.951656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.951656 (E_RNA) where: Base-Base interactions energy: -295.165 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.278 local terms energy: -124.509231 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -432.785439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.785439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.785439 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.462 local terms energy: -118.347442 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -147.228969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.228969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.228969 (E_RNA) where: Base-Base interactions energy: -65.181 where: short stacking energy: -26.490 Base-Backbone interact. energy: -0.130 local terms energy: -81.917916 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: 7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -126.351907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.351907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.351907 (E_RNA) where: Base-Base interactions energy: -41.322 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.554 local terms energy: -84.475805 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: 1.468 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: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -564.256691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256691 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.008 local terms energy: -160.339065 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -550.180212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.180212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180212 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.004 local terms energy: -160.320976 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.606 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -524.362373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.362373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.362373 (E_RNA) where: Base-Base interactions energy: -376.563 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.040 local terms energy: -147.759508 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -534.155576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.155576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.155576 (E_RNA) where: Base-Base interactions energy: -382.609 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.006 local terms energy: -151.540742 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.004 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -533.214722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.214722 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.097 local terms energy: -151.104171 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -522.933005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.933005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.933005 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.166 local terms energy: -148.456839 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -430.011929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.011929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.011929 (E_RNA) where: Base-Base interactions energy: -308.232 where: short stacking energy: -120.874 Base-Backbone interact. energy: 3.519 local terms energy: -125.298524 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -409.919617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.919617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.919617 (E_RNA) where: Base-Base interactions energy: -287.876 where: short stacking energy: -106.425 Base-Backbone interact. energy: 1.172 local terms energy: -123.216495 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -144.919436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.919436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.919436 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -53.800 Base-Backbone interact. energy: -1.187 local terms energy: -89.603553 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -0.292 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -122.028242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.028242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.028242 (E_RNA) where: Base-Base interactions energy: -44.966 where: short stacking energy: -36.966 Base-Backbone interact. energy: 3.305 local terms energy: -80.367261 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -564.519917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519917 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.002 local terms energy: -170.540650 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -561.275149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.275149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.275149 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.002 local terms energy: -164.907533 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.083 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -534.957383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.957383 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.001 local terms energy: -151.646200 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.342 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -538.494265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.494265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.494265 (E_RNA) where: Base-Base interactions energy: -377.974 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.025 local terms energy: -160.495308 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.183 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -515.362714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.362714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.362714 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.002 local terms energy: -147.500081 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -519.970489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.970489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970489 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.002 local terms energy: -141.130425 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -44.160 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -430.528099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.528099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.528099 (E_RNA) where: Base-Base interactions energy: -293.296 where: short stacking energy: -114.587 Base-Backbone interact. energy: 0.801 local terms energy: -138.033477 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -34.214 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -286.310652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.310652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.310652 (E_RNA) where: Base-Base interactions energy: -183.104 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.088 local terms energy: -103.118834 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -16.915 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: 92 Temperature: 1.300000 Total energy: -137.283411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.283411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.283411 (E_RNA) where: Base-Base interactions energy: -50.231 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.612 local terms energy: -86.619962 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -119.529066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.529066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.529066 (E_RNA) where: Base-Base interactions energy: -51.344 where: short stacking energy: -42.088 Base-Backbone interact. energy: 0.212 local terms energy: -70.775045 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.253 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: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -556.020353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.020353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020353 (E_RNA) where: Base-Base interactions energy: -391.714 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.010 local terms energy: -164.296287 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -540.945622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.945622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.945622 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.129 local terms energy: -155.385062 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -549.392562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.392562 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.005 local terms energy: -159.832972 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -541.881668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881668 (E_RNA) where: Base-Base interactions energy: -382.985 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.003 local terms energy: -158.893961 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.678 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: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -521.178748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.178748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.178748 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.001 local terms energy: -146.807636 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.452 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: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -465.982158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.982158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.982158 (E_RNA) where: Base-Base interactions energy: -326.302 where: short stacking energy: -122.502 Base-Backbone interact. energy: -1.338 local terms energy: -138.342264 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -522.845205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.845205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.845205 (E_RNA) where: Base-Base interactions energy: -376.355 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.664 local terms energy: -145.825545 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -293.391467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.391467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.391467 (E_RNA) where: Base-Base interactions energy: -186.127 where: short stacking energy: -78.175 Base-Backbone interact. energy: -1.270 local terms energy: -105.994311 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -144.250059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.250059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.250059 (E_RNA) where: Base-Base interactions energy: -58.537 where: short stacking energy: -44.705 Base-Backbone interact. energy: -1.703 local terms energy: -84.010134 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -4.333 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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -123.096628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.096628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.096628 (E_RNA) where: Base-Base interactions energy: -46.876 where: short stacking energy: -42.858 Base-Backbone interact. energy: -0.054 local terms energy: -76.167276 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -556.246776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246776 (E_RNA) where: Base-Base interactions energy: -397.425 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.002 local terms energy: -158.820575 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.285 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: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -548.063285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063285 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.049 local terms energy: -152.003719 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -535.112517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.112517 (E_RNA) where: Base-Base interactions energy: -378.114 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.014 local terms energy: -156.984567 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -537.376837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.376837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.376837 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -145.053 Base-Backbone interact. energy: 1.014 local terms energy: -148.439403 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -518.137711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.137711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137711 (E_RNA) where: Base-Base interactions energy: -378.225 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.050 local terms energy: -139.863131 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -48.944 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -471.014194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.014194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.014194 (E_RNA) where: Base-Base interactions energy: -332.303 where: short stacking energy: -112.277 Base-Backbone interact. energy: 0.564 local terms energy: -139.274789 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -499.813690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.813690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.813690 (E_RNA) where: Base-Base interactions energy: -355.301 where: short stacking energy: -140.556 Base-Backbone interact. energy: 0.072 local terms energy: -144.584898 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -303.658155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.658155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.658155 (E_RNA) where: Base-Base interactions energy: -191.910 where: short stacking energy: -82.563 Base-Backbone interact. energy: -1.742 local terms energy: -110.006324 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -127.470300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.470300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.470300 (E_RNA) where: Base-Base interactions energy: -45.830 where: short stacking energy: -26.901 Base-Backbone interact. energy: -2.083 local terms energy: -79.557087 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: 3.143 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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -120.263077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.263077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.263077 (E_RNA) where: Base-Base interactions energy: -40.247 where: short stacking energy: -27.153 Base-Backbone interact. energy: -0.572 local terms energy: -79.839528 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: 10.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -551.443607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.443607 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.477923 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -545.229257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.229257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.229257 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.066 local terms energy: -151.389973 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -557.228366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228366 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.239 local terms energy: -158.310601 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -532.342471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.342471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.342471 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.289 local terms energy: -154.222008 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -26.008 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -534.006898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.006898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.006898 (E_RNA) where: Base-Base interactions energy: -385.458 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.014 local terms energy: -148.535438 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -513.883855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.883855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.883855 (E_RNA) where: Base-Base interactions energy: -375.475 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.003 local terms energy: -138.405455 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -462.743094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.743094 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -132.236 Base-Backbone interact. energy: 6.248 local terms energy: -120.292334 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.614 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -311.856307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.856307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.856307 (E_RNA) where: Base-Base interactions energy: -196.765 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.418 local terms energy: -114.672906 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -131.162889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.162889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.162889 (E_RNA) where: Base-Base interactions energy: -37.722 where: short stacking energy: -34.172 Base-Backbone interact. energy: -0.178 local terms energy: -93.263087 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -120.681422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.681422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.681422 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -30.755 Base-Backbone interact. energy: -0.616 local terms energy: -76.110192 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: 7.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -544.760858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760858 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.586 local terms energy: -158.986177 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -537.312723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.312723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.312723 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.010 local terms energy: -147.304884 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -46.121 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -530.728432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728432 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.042 local terms energy: -148.125726 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -22.616 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: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -531.816741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.816741 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -143.911 Base-Backbone interact. energy: 0.116 local terms energy: -152.708852 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -527.686457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.686457 (E_RNA) where: Base-Base interactions energy: -383.077 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.008 local terms energy: -144.601865 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -15.511 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -502.236177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.236177 (E_RNA) where: Base-Base interactions energy: -360.445 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.095 local terms energy: -141.696673 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.605 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -454.770403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.770403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.770403 (E_RNA) where: Base-Base interactions energy: -320.742 where: short stacking energy: -124.002 Base-Backbone interact. energy: -0.448 local terms energy: -133.580481 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -32.630 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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -304.942092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.942092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.942092 (E_RNA) where: Base-Base interactions energy: -197.330 where: short stacking energy: -81.130 Base-Backbone interact. energy: -1.020 local terms energy: -106.592693 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -17.725 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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -137.342120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.342120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.342120 (E_RNA) where: Base-Base interactions energy: -61.845 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.874 local terms energy: -74.791317 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -118.991980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991980 (E_RNA) where: Base-Base interactions energy: -51.338 where: short stacking energy: -41.768 Base-Backbone interact. energy: -0.341 local terms energy: -67.312868 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: 2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -562.379184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.379184 (E_RNA) where: Base-Base interactions energy: -395.041 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.080 local terms energy: -167.257341 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -536.680378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.680378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.680378 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -147.883 Base-Backbone interact. energy: -0.001 local terms energy: -150.483245 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -46.441 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -535.748331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.748331 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.007 local terms energy: -152.427458 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -23.168 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -532.304786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.304786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.304786 (E_RNA) where: Base-Base interactions energy: -383.095 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.001 local terms energy: -149.208678 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -46.101 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: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -521.149390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149390 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.042 local terms energy: -146.375108 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -498.277842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.277842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.277842 (E_RNA) where: Base-Base interactions energy: -357.105 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.083 local terms energy: -141.089955 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -40.097 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: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -455.400256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.400256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.400256 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.119 local terms energy: -151.854388 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -289.486008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.486008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486008 (E_RNA) where: Base-Base interactions energy: -189.581 where: short stacking energy: -85.897 Base-Backbone interact. energy: -0.568 local terms energy: -100.525608 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -133.872906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.872906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.872906 (E_RNA) where: Base-Base interactions energy: -55.202 where: short stacking energy: -34.027 Base-Backbone interact. energy: -1.440 local terms energy: -77.575580 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -133.550789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.550789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.550789 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.436 local terms energy: -86.916500 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -15.082 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: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -559.467522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.467522 (E_RNA) where: Base-Base interactions energy: -401.267 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.005 local terms energy: -158.290199 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -26.378 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: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -535.501399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501399 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.617 local terms energy: -157.323390 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.665 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: 98 Temperature: 1.000000 Total energy: -558.133311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133311 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.001 local terms energy: -162.530457 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.707 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -538.576627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.576627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576627 (E_RNA) where: Base-Base interactions energy: -386.023 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.003 local terms energy: -152.550909 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.770 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -518.026006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026006 (E_RNA) where: Base-Base interactions energy: -351.378 where: short stacking energy: -135.008 Base-Backbone interact. energy: 0.815 local terms energy: -167.463595 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -45.819 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: 98 Temperature: 1.150000 Total energy: -506.625075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.625075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.625075 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.165 local terms energy: -139.534904 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -430.993500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.993500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.993500 (E_RNA) where: Base-Base interactions energy: -307.698 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.462 local terms energy: -122.833332 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -270.387524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.387524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.387524 (E_RNA) where: Base-Base interactions energy: -163.006 where: short stacking energy: -75.553 Base-Backbone interact. energy: 0.630 local terms energy: -108.011189 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -136.947468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.947468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.947468 (E_RNA) where: Base-Base interactions energy: -49.355 where: short stacking energy: -37.591 Base-Backbone interact. energy: -1.040 local terms energy: -86.552748 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -123.272686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.272686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.272686 (E_RNA) where: Base-Base interactions energy: -34.646 where: short stacking energy: -23.544 Base-Backbone interact. energy: -0.502 local terms energy: -88.124685 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -0.307 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -543.456671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.456671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.456671 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.239 local terms energy: -158.065273 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -25.322 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: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -542.079778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.079778 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.001 local terms energy: -155.869405 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -25.951 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: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -528.399914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.399914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.399914 (E_RNA) where: Base-Base interactions energy: -378.567 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.002 local terms energy: -149.830394 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -529.631618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.631618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.631618 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.019 local terms energy: -148.666460 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.567 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -522.792111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.792111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792111 (E_RNA) where: Base-Base interactions energy: -367.192 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.002 local terms energy: -155.598153 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.191 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -509.724202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.724202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.724202 (E_RNA) where: Base-Base interactions energy: -366.143 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.007 local terms energy: -143.573414 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -43.545 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: 99 Temperature: 1.200000 Total energy: -434.457100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.457100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.457100 (E_RNA) where: Base-Base interactions energy: -312.224 where: short stacking energy: -117.206 Base-Backbone interact. energy: 0.559 local terms energy: -122.791838 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -277.566860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.566860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.566860 (E_RNA) where: Base-Base interactions energy: -174.642 where: short stacking energy: -78.501 Base-Backbone interact. energy: 0.514 local terms energy: -103.438719 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -128.161333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.161333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.161333 (E_RNA) where: Base-Base interactions energy: -41.170 where: short stacking energy: -37.744 Base-Backbone interact. energy: -0.432 local terms energy: -86.559916 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: 1.687 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -125.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.690339 (E_RNA) where: Base-Base interactions energy: -47.393 where: short stacking energy: -34.621 Base-Backbone interact. energy: 0.526 local terms energy: -79.021517 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -553.386557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.386557 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.122 local terms energy: -160.692795 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.739 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -538.989889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989889 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.006 local terms energy: -150.523958 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -21.925 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -542.348378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348378 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.044 local terms energy: -156.684714 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.749 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -535.261970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.261970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.261970 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.032 local terms energy: -142.824754 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -529.719911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.719911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.719911 (E_RNA) where: Base-Base interactions energy: -376.528 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.002 local terms energy: -153.190852 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -508.677343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.677343 (E_RNA) where: Base-Base interactions energy: -350.204 where: short stacking energy: -141.647 Base-Backbone interact. energy: -0.011 local terms energy: -158.461746 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -407.690087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.690087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.690087 (E_RNA) where: Base-Base interactions energy: -291.508 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.442 local terms energy: -115.739711 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -23.035 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -301.968810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.968810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.968810 (E_RNA) where: Base-Base interactions energy: -195.718 where: short stacking energy: -83.281 Base-Backbone interact. energy: 0.144 local terms energy: -107.062072 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -157.444697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.444697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.444697 (E_RNA) where: Base-Base interactions energy: -83.964 where: short stacking energy: -36.486 Base-Backbone interact. energy: 2.180 local terms energy: -76.579075 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: 6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -135.642128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.642128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.642128 (E_RNA) where: Base-Base interactions energy: -57.291 where: short stacking energy: -33.963 Base-Backbone interact. energy: -0.827 local terms energy: -78.245807 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: 4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -555.160809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.160809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.160809 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.290 local terms energy: -165.385301 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -550.224883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.224883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224883 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.004 local terms energy: -153.947971 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -538.746290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.746290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.746290 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.024 local terms energy: -153.768452 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.115 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: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -540.501817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.501817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501817 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -147.367 Base-Backbone interact. energy: -0.021 local terms energy: -157.947146 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.491 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -512.887071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.887071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.887071 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.002 local terms energy: -143.486924 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.374 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -522.276797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.276797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.276797 (E_RNA) where: Base-Base interactions energy: -384.526 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.124 local terms energy: -137.627287 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -421.783861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.783861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.783861 (E_RNA) where: Base-Base interactions energy: -309.308 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.079 local terms energy: -112.578759 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -290.394913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.394913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.394913 (E_RNA) where: Base-Base interactions energy: -185.316 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.918 local terms energy: -104.161021 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -138.390666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.390666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.390666 (E_RNA) where: Base-Base interactions energy: -58.791 where: short stacking energy: -35.306 Base-Backbone interact. energy: 0.064 local terms energy: -79.663870 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -125.744288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.744288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.744288 (E_RNA) where: Base-Base interactions energy: -49.782 where: short stacking energy: -34.162 Base-Backbone interact. energy: 0.801 local terms energy: -76.763108 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: 6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -553.437249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.437249 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.396 local terms energy: -159.853832 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -553.178278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.178278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.178278 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.004 local terms energy: -164.771025 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -550.515963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515963 (E_RNA) where: Base-Base interactions energy: -390.929 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.002 local terms energy: -159.585277 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -545.604765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604765 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.002 local terms energy: -156.196927 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.318 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -514.647047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.647047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647047 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.579 local terms energy: -137.458689 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -528.266826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266826 (E_RNA) where: Base-Base interactions energy: -367.921 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.007 local terms energy: -160.338708 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -413.850896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.850896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.850896 (E_RNA) where: Base-Base interactions energy: -294.277 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.569 local terms energy: -119.005176 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -308.716877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.716877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.716877 (E_RNA) where: Base-Base interactions energy: -208.359 where: short stacking energy: -94.845 Base-Backbone interact. energy: 1.371 local terms energy: -101.729082 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -7.992 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -146.776150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.776150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.776150 (E_RNA) where: Base-Base interactions energy: -66.139 where: short stacking energy: -33.888 Base-Backbone interact. energy: 3.471 local terms energy: -84.108104 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: 6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -151.147820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.147820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.147820 (E_RNA) where: Base-Base interactions energy: -55.880 where: short stacking energy: -30.682 Base-Backbone interact. energy: -0.438 local terms energy: -95.489234 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -564.468280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.468280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.468280 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.002 local terms energy: -162.947416 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -556.416358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.416358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416358 (E_RNA) where: Base-Base interactions energy: -388.998 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.043 local terms energy: -167.375192 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -544.121165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121165 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.044 local terms energy: -152.050400 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -520.492577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.492577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.492577 (E_RNA) where: Base-Base interactions energy: -379.039 where: short stacking energy: -152.966 Base-Backbone interact. energy: 0.563 local terms energy: -142.016660 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -532.221943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.221943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.221943 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.003 local terms energy: -148.495338 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.177 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -511.334308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.334308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.334308 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.013 local terms energy: -142.827546 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -437.606583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.606583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.606583 (E_RNA) where: Base-Base interactions energy: -315.144 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.074 local terms energy: -123.334539 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -307.095239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.095239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095239 (E_RNA) where: Base-Base interactions energy: -203.991 where: short stacking energy: -69.889 Base-Backbone interact. energy: -1.666 local terms energy: -102.236143 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -182.142693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.142693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.142693 (E_RNA) where: Base-Base interactions energy: -90.408 where: short stacking energy: -41.516 Base-Backbone interact. energy: -0.509 local terms energy: -91.225772 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -132.253990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.253990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.253990 (E_RNA) where: Base-Base interactions energy: -47.122 where: short stacking energy: -37.855 Base-Backbone interact. energy: -0.622 local terms energy: -84.509938 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -558.877752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877752 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.003 local terms energy: -160.905705 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.812 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -550.859226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.859226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859226 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.029 local terms energy: -154.614851 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -542.492406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.492406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.492406 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.002 local terms energy: -148.868796 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.080 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -534.853108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.853108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853108 (E_RNA) where: Base-Base interactions energy: -370.199 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.030 local terms energy: -164.624353 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -526.206854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.206854 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.032 local terms energy: -144.252677 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -16.071 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -520.381952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.381952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.381952 (E_RNA) where: Base-Base interactions energy: -371.333 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.091 local terms energy: -148.958097 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -49.373 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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -423.351569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.351569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.351569 (E_RNA) where: Base-Base interactions energy: -302.407 where: short stacking energy: -118.513 Base-Backbone interact. energy: -0.746 local terms energy: -120.198523 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -29.416 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -291.581561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.581561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.581561 (E_RNA) where: Base-Base interactions energy: -184.948 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.529 local terms energy: -106.103832 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -164.814604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.814604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.814604 (E_RNA) where: Base-Base interactions energy: -79.194 where: short stacking energy: -46.044 Base-Backbone interact. energy: 0.681 local terms energy: -86.301872 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -121.366769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.366769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.366769 (E_RNA) where: Base-Base interactions energy: -44.104 where: short stacking energy: -37.343 Base-Backbone interact. energy: 2.267 local terms energy: -79.530262 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -558.649841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.649841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.649841 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.078640 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -545.371009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371009 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.003 local terms energy: -149.980510 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -534.213169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.213169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213169 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.432 local terms energy: -151.295885 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -541.985450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985450 (E_RNA) where: Base-Base interactions energy: -373.358 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.001 local terms energy: -168.626640 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -509.245035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.245035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245035 (E_RNA) where: Base-Base interactions energy: -366.489 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.052 local terms energy: -142.704125 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.672 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -524.119959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.119959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119959 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.201 local terms energy: -153.374566 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -47.367 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -408.239183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.239183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.239183 (E_RNA) where: Base-Base interactions energy: -285.642 where: short stacking energy: -102.751 Base-Backbone interact. energy: -1.213 local terms energy: -121.384423 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -284.117799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.117799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.117799 (E_RNA) where: Base-Base interactions energy: -179.626 where: short stacking energy: -74.565 Base-Backbone interact. energy: -1.564 local terms energy: -102.927566 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -17.333 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -137.181859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.181859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.181859 (E_RNA) where: Base-Base interactions energy: -55.389 where: short stacking energy: -29.082 Base-Backbone interact. energy: -2.746 local terms energy: -79.046455 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -116.544210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.544210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.544210 (E_RNA) where: Base-Base interactions energy: -35.645 where: short stacking energy: -21.200 Base-Backbone interact. energy: -2.038 local terms energy: -78.861192 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: 6.160 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -558.002180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.002180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002180 (E_RNA) where: Base-Base interactions energy: -397.160 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.005 local terms energy: -160.837022 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.222 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -549.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.279017 (E_RNA) where: Base-Base interactions energy: -395.289 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.005 local terms energy: -153.985802 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -47.988 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -539.044193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.044193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.044193 (E_RNA) where: Base-Base interactions energy: -385.510 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.009 local terms energy: -153.524861 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -526.197501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.197501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.197501 (E_RNA) where: Base-Base interactions energy: -380.083 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.084 local terms energy: -146.030026 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -531.019134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019134 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.007 local terms energy: -140.014382 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -49.144 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: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -516.460162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.460162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.460162 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.029 local terms energy: -137.132799 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -414.164444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.164444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.164444 (E_RNA) where: Base-Base interactions energy: -299.738 where: short stacking energy: -114.395 Base-Backbone interact. energy: 5.465 local terms energy: -119.891443 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -29.456 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: 106 Temperature: 1.250000 Total energy: -304.219613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.219613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.219613 (E_RNA) where: Base-Base interactions energy: -194.080 where: short stacking energy: -84.714 Base-Backbone interact. energy: -1.300 local terms energy: -108.839413 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -128.739710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.739710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.739710 (E_RNA) where: Base-Base interactions energy: -44.735 where: short stacking energy: -30.181 Base-Backbone interact. energy: -0.193 local terms energy: -83.811713 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: 4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -135.547096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.547096 (E_RNA) where: Base-Base interactions energy: -46.649 where: short stacking energy: -25.398 Base-Backbone interact. energy: -0.363 local terms energy: -88.535780 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: 3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -556.049745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049745 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -148.028 Base-Backbone interact. energy: -0.000 local terms energy: -157.286772 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -549.697246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.697246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.697246 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.031705 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -547.402343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402343 (E_RNA) where: Base-Base interactions energy: -391.873 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.000 local terms energy: -155.529298 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -539.067894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.067894 (E_RNA) where: Base-Base interactions energy: -384.540 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.001 local terms energy: -154.526462 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -523.651857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.651857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.651857 (E_RNA) where: Base-Base interactions energy: -381.223 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.047 local terms energy: -142.381231 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -46.596 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -517.373460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.373460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.373460 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.002 local terms energy: -138.873778 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -420.536099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.536099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.536099 (E_RNA) where: Base-Base interactions energy: -306.843 where: short stacking energy: -117.411 Base-Backbone interact. energy: 0.640 local terms energy: -114.729098 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -291.857827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.857827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.857827 (E_RNA) where: Base-Base interactions energy: -190.046 where: short stacking energy: -88.922 Base-Backbone interact. energy: -2.205 local terms energy: -99.606974 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.883 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -141.117303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.117303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.117303 (E_RNA) where: Base-Base interactions energy: -55.536 where: short stacking energy: -47.362 Base-Backbone interact. energy: -0.746 local terms energy: -84.835218 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: 3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -144.464846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.464846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.464846 (E_RNA) where: Base-Base interactions energy: -58.372 where: short stacking energy: -39.833 Base-Backbone interact. energy: 0.505 local terms energy: -86.598077 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -557.980759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980759 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.002 local terms energy: -165.350496 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -550.573709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.573709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573709 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.002 local terms energy: -154.135532 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.054 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: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -534.986086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.986086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.986086 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.042 local terms energy: -146.069819 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.013 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: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -527.260605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.260605 (E_RNA) where: Base-Base interactions energy: -376.535 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.003 local terms energy: -150.722730 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.858 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -510.511932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.511932 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.008 local terms energy: -146.811518 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -517.446550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.446550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.446550 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.048 local terms energy: -145.144910 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -412.906157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.906157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.906157 (E_RNA) where: Base-Base interactions energy: -296.944 where: short stacking energy: -109.150 Base-Backbone interact. energy: -0.606 local terms energy: -120.752883 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -313.207089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.207089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.207089 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -83.742 Base-Backbone interact. energy: -0.201 local terms energy: -118.010180 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -139.123819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.123819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.123819 (E_RNA) where: Base-Base interactions energy: -52.993 where: short stacking energy: -38.128 Base-Backbone interact. energy: -1.635 local terms energy: -85.952978 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: 5.214 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: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -119.382687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.382687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.382687 (E_RNA) where: Base-Base interactions energy: -36.464 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.474 local terms energy: -82.445276 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: 4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -552.959517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.959517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959517 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.004 local terms energy: -158.913225 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.174 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -546.752632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.752632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752632 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.002 local terms energy: -154.984525 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -534.424937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.424937 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.081 local terms energy: -151.466552 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -525.305477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305477 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.158 local terms energy: -143.355005 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -521.844968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.844968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.844968 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.008 local terms energy: -150.635937 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -512.456445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.456445 (E_RNA) where: Base-Base interactions energy: -361.401 where: short stacking energy: -140.012 Base-Backbone interact. energy: -0.209 local terms energy: -150.846399 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.610 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -410.426592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.426592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.426592 (E_RNA) where: Base-Base interactions energy: -293.229 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.446 local terms energy: -117.164352 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -297.443495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.443495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.443495 (E_RNA) where: Base-Base interactions energy: -178.870 where: short stacking energy: -73.046 Base-Backbone interact. energy: 0.324 local terms energy: -119.817338 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -127.688318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.688318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.688318 (E_RNA) where: Base-Base interactions energy: -41.943 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.552 local terms energy: -85.192821 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -121.407115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.407115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.407115 (E_RNA) where: Base-Base interactions energy: -38.648 where: short stacking energy: -33.559 Base-Backbone interact. energy: 1.843 local terms energy: -85.859363 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: 1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -555.014213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014213 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.043 local terms energy: -161.213478 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.254 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -545.343988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.343988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.343988 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.001 local terms energy: -161.454300 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -528.871447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.871447 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.125 local terms energy: -141.994901 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -532.627728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.627728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.627728 (E_RNA) where: Base-Base interactions energy: -384.631 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.246 local terms energy: -147.750519 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -48.034 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -530.891106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.891106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.891106 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.211 local terms energy: -142.200708 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -524.409461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.409461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.409461 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.002 local terms energy: -147.000258 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -15.930 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -407.887836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.887836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.887836 (E_RNA) where: Base-Base interactions energy: -285.856 where: short stacking energy: -99.722 Base-Backbone interact. energy: 1.060 local terms energy: -123.204200 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -277.646922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.646922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646922 (E_RNA) where: Base-Base interactions energy: -172.832 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.580 local terms energy: -104.234698 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -142.432726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.432726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.432726 (E_RNA) where: Base-Base interactions energy: -45.697 where: short stacking energy: -34.491 Base-Backbone interact. energy: 3.366 local terms energy: -100.101872 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -114.148837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.148837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.148837 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -31.008 Base-Backbone interact. energy: 1.833 local terms energy: -75.925430 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: 6.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -546.919043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919043 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.062 local terms energy: -146.862446 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.846 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: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -544.495447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.495447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.495447 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.007 local terms energy: -160.522253 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -536.542087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.542087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.542087 (E_RNA) where: Base-Base interactions energy: -386.184 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.012 local terms energy: -150.345836 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -531.137295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.137295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.137295 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.139 local terms energy: -154.953763 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.866 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -537.910619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.910619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.910619 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.007 local terms energy: -151.306157 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -525.274806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.274806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.274806 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.011 local terms energy: -147.708649 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -20.644 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -343.208518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.208518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.208518 (E_RNA) where: Base-Base interactions energy: -233.533 where: short stacking energy: -92.314 Base-Backbone interact. energy: -1.050 local terms energy: -108.625809 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -347.302060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.302060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.302060 (E_RNA) where: Base-Base interactions energy: -227.539 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.180 local terms energy: -120.110370 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -151.111092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.111092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.111092 (E_RNA) where: Base-Base interactions energy: -61.254 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.431 local terms energy: -89.426807 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -15.093 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -113.815876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.815876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.815876 (E_RNA) where: Base-Base interactions energy: -38.836 where: short stacking energy: -32.073 Base-Backbone interact. energy: -0.339 local terms energy: -74.641019 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -551.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.206967 (E_RNA) where: Base-Base interactions energy: -386.411 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.281 local terms energy: -164.514680 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -46.878 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -549.330989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.330989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.330989 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.001 local terms energy: -152.695362 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -548.302811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.302811 (E_RNA) where: Base-Base interactions energy: -389.119 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.007 local terms energy: -159.908833 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -532.392369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.392369 (E_RNA) where: Base-Base interactions energy: -380.157 where: short stacking energy: -148.433 Base-Backbone interact. energy: 0.040 local terms energy: -152.275193 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -523.750230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750230 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.026 local terms energy: -151.630249 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -503.403071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.403071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.403071 (E_RNA) where: Base-Base interactions energy: -367.780 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.004 local terms energy: -136.196753 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.608 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: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -341.387923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.387923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.387923 (E_RNA) where: Base-Base interactions energy: -214.489 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.445 local terms energy: -126.453522 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -330.611426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.611426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.611426 (E_RNA) where: Base-Base interactions energy: -226.438 where: short stacking energy: -86.772 Base-Backbone interact. energy: 0.173 local terms energy: -105.642237 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -137.961986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.961986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.961986 (E_RNA) where: Base-Base interactions energy: -51.439 where: short stacking energy: -31.068 Base-Backbone interact. energy: 0.361 local terms energy: -86.883336 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: 3.955 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -124.215551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.215551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.215551 (E_RNA) where: Base-Base interactions energy: -33.872 where: short stacking energy: -24.602 Base-Backbone interact. energy: -0.868 local terms energy: -89.475701 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -546.330739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.330739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.330739 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.169 local terms energy: -149.343122 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -44.165 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -550.948723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.948723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.948723 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.002 local terms energy: -155.247531 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -547.909056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909056 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.002 local terms energy: -153.139237 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -537.000117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000117 (E_RNA) where: Base-Base interactions energy: -382.714 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.575 local terms energy: -154.020097 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -517.812225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.812225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.812225 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.408 local terms energy: -150.532172 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -46.436 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: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -513.858140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.858140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.858140 (E_RNA) where: Base-Base interactions energy: -366.246 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.033 local terms energy: -147.579263 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -355.702243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.702243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.702243 (E_RNA) where: Base-Base interactions energy: -233.361 where: short stacking energy: -94.858 Base-Backbone interact. energy: -1.021 local terms energy: -121.320608 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -329.150794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.150794 (E_RNA) where: Base-Base interactions energy: -209.866 where: short stacking energy: -88.246 Base-Backbone interact. energy: 1.544 local terms energy: -120.828209 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -128.586641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.586641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.586641 (E_RNA) where: Base-Base interactions energy: -58.009 where: short stacking energy: -37.449 Base-Backbone interact. energy: 0.767 local terms energy: -71.344417 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -12.892 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -119.817481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.817481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.817481 (E_RNA) where: Base-Base interactions energy: -22.253 where: short stacking energy: -21.574 Base-Backbone interact. energy: 1.245 local terms energy: -98.809988 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -557.152311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.152311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.152311 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.004 local terms energy: -155.863001 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -552.671577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.671577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671577 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.561736 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -538.334954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.334954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334954 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -150.457 Base-Backbone interact. energy: 2.083 local terms energy: -150.950826 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -51.702 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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -546.100346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.100346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100346 (E_RNA) where: Base-Base interactions energy: -376.959 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.055 local terms energy: -169.086182 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -526.428549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.428549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.428549 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.004 local terms energy: -154.551887 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -505.838945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.838945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.838945 (E_RNA) where: Base-Base interactions energy: -374.842 where: short stacking energy: -147.321 Base-Backbone interact. energy: 0.841 local terms energy: -131.837929 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -45.505 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -347.433066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.433066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.433066 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -103.590 Base-Backbone interact. energy: 5.979 local terms energy: -120.731198 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -320.162040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.162040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.162040 (E_RNA) where: Base-Base interactions energy: -210.761 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.245 local terms energy: -109.155239 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -129.710732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.710732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.710732 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -38.241 Base-Backbone interact. energy: -0.968 local terms energy: -90.400525 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -123.480113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.480113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.480113 (E_RNA) where: Base-Base interactions energy: -41.346 where: short stacking energy: -29.616 Base-Backbone interact. energy: -1.452 local terms energy: -84.932271 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: 6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -562.563694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.563694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563694 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.002 local terms energy: -164.742083 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -545.500646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.500646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.500646 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.036 local terms energy: -163.182497 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -18.261 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: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -539.358562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.358562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358562 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.018 local terms energy: -144.823946 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -24.146 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: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -523.371571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371571 (E_RNA) where: Base-Base interactions energy: -373.541 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.003 local terms energy: -149.828083 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -521.526557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.526557 (E_RNA) where: Base-Base interactions energy: -380.181 where: short stacking energy: -145.492 Base-Backbone interact. energy: -0.001 local terms energy: -141.343713 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -513.224440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.224440 (E_RNA) where: Base-Base interactions energy: -368.518 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.000 local terms energy: -144.706466 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -353.575401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.575401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.575401 (E_RNA) where: Base-Base interactions energy: -230.882 where: short stacking energy: -95.272 Base-Backbone interact. energy: 1.145 local terms energy: -123.838411 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -22.519 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -325.884752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.884752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.884752 (E_RNA) where: Base-Base interactions energy: -207.755 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.967 local terms energy: -117.162670 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -29.351 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: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -128.651113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.651113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.651113 (E_RNA) where: Base-Base interactions energy: -37.793 where: short stacking energy: -32.363 Base-Backbone interact. energy: -0.672 local terms energy: -91.806191 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -118.201009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.201009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.201009 (E_RNA) where: Base-Base interactions energy: -34.991 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.643 local terms energy: -84.618919 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -554.706856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.706856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706856 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -151.853 Base-Backbone interact. energy: 0.038 local terms energy: -163.407675 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -543.196468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.196468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196468 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.006 local terms energy: -162.302585 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.445 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -539.254674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.254674 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.030 local terms energy: -151.171897 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -536.791600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.791600 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -148.668 Base-Backbone interact. energy: -0.001 local terms energy: -153.981826 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.710 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: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -526.234698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.234698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.234698 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.023 local terms energy: -154.800305 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -46.509 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: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -512.533406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533406 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.001 local terms energy: -144.517986 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -23.562 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -353.325318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.325318 (E_RNA) where: Base-Base interactions energy: -246.535 where: short stacking energy: -102.244 Base-Backbone interact. energy: -0.272 local terms energy: -106.518943 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -327.792559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.792559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.792559 (E_RNA) where: Base-Base interactions energy: -217.944 where: short stacking energy: -88.567 Base-Backbone interact. energy: -0.711 local terms energy: -109.137517 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -19.449 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -129.112367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.112367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.112367 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -39.820 Base-Backbone interact. energy: 0.078 local terms energy: -76.941016 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -122.148432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.148432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.148432 (E_RNA) where: Base-Base interactions energy: -44.624 where: short stacking energy: -30.682 Base-Backbone interact. energy: -0.463 local terms energy: -77.061376 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: 8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -547.846706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.846706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.846706 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.501 local terms energy: -154.710296 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.055 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: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -543.367827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367827 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.002 local terms energy: -149.001197 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -540.047846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.047846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.047846 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.054 local terms energy: -150.906981 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.006 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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -535.280367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.280367 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.001 local terms energy: -158.708417 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.819 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: 117 Temperature: 1.100000 Total energy: -523.219763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.219763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219763 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -146.698 Base-Backbone interact. energy: -0.006 local terms energy: -155.591837 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -513.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.269973 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.009 local terms energy: -147.751026 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -42.319 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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -356.960490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.960490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.960490 (E_RNA) where: Base-Base interactions energy: -236.262 where: short stacking energy: -93.120 Base-Backbone interact. energy: -0.209 local terms energy: -120.488720 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -337.623156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.623156 (E_RNA) where: Base-Base interactions energy: -227.301 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.401 local terms energy: -110.526935 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -148.505360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.505360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.505360 (E_RNA) where: Base-Base interactions energy: -58.717 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.399 local terms energy: -89.390043 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -8.378 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: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -134.255002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.255002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.255002 (E_RNA) where: Base-Base interactions energy: -50.638 where: short stacking energy: -31.747 Base-Backbone interact. energy: 0.177 local terms energy: -83.793507 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -552.860466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860466 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.002 local terms energy: -158.166198 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -543.609839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609839 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.048 local terms energy: -155.971149 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -539.089522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.089522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089522 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.011 local terms energy: -147.074379 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -536.430372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.430372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430372 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.802404 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -523.909247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.909247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.909247 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -144.107 Base-Backbone interact. energy: -0.165 local terms energy: -152.423975 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -45.355 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: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -517.718455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.718455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.718455 (E_RNA) where: Base-Base interactions energy: -371.705 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.003 local terms energy: -146.011192 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -343.982239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.982239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.982239 (E_RNA) where: Base-Base interactions energy: -225.674 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.851 local terms energy: -117.456609 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -352.046921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.046921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.046921 (E_RNA) where: Base-Base interactions energy: -228.909 where: short stacking energy: -97.581 Base-Backbone interact. energy: 0.331 local terms energy: -123.468815 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -131.688091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.688091 (E_RNA) where: Base-Base interactions energy: -46.455 where: short stacking energy: -28.945 Base-Backbone interact. energy: 2.823 local terms energy: -88.579851 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -139.833789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.833789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.833789 (E_RNA) where: Base-Base interactions energy: -53.150 where: short stacking energy: -35.969 Base-Backbone interact. energy: -0.259 local terms energy: -86.424936 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: 3.291 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -560.122978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122978 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.002 local terms energy: -159.889193 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -552.482232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482232 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.002 local terms energy: -157.525341 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -539.226118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.226118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.226118 (E_RNA) where: Base-Base interactions energy: -384.996 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.114 local terms energy: -154.239809 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -535.813224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.813224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813224 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.004 local terms energy: -146.070735 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -532.675492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.675492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.675492 (E_RNA) where: Base-Base interactions energy: -370.543 where: short stacking energy: -142.443 Base-Backbone interact. energy: -0.102 local terms energy: -162.030803 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -47.205 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -533.754664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.754664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.754664 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.201 local terms energy: -154.185134 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -354.652287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.652287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.652287 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -90.924 Base-Backbone interact. energy: 1.251 local terms energy: -97.015529 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -16.007 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -344.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.477951 (E_RNA) where: Base-Base interactions energy: -231.938 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.201 local terms energy: -112.339762 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -142.162737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.162737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.162737 (E_RNA) where: Base-Base interactions energy: -42.089 where: short stacking energy: -39.982 Base-Backbone interact. energy: -0.322 local terms energy: -99.752226 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -138.225480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.225480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.225480 (E_RNA) where: Base-Base interactions energy: -51.418 where: short stacking energy: -38.404 Base-Backbone interact. energy: 1.855 local terms energy: -88.662524 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -563.378877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378877 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.167 local terms energy: -164.018749 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -541.375974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.375974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.375974 (E_RNA) where: Base-Base interactions energy: -386.634 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.160 local terms energy: -154.581181 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -50.293 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: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -547.041202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041202 (E_RNA) where: Base-Base interactions energy: -383.765 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.005 local terms energy: -163.271005 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -23.137 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -528.564140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.564140 (E_RNA) where: Base-Base interactions energy: -382.041 where: short stacking energy: -149.353 Base-Backbone interact. energy: 0.026 local terms energy: -146.548540 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -532.258255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.258255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.258255 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.122 local terms energy: -149.692451 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -503.881086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.881086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881086 (E_RNA) where: Base-Base interactions energy: -357.711 where: short stacking energy: -137.775 Base-Backbone interact. energy: 0.447 local terms energy: -146.616982 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -43.171 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: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -346.879892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.879892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.879892 (E_RNA) where: Base-Base interactions energy: -235.303 where: short stacking energy: -87.069 Base-Backbone interact. energy: -0.323 local terms energy: -111.279307 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -405.255346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.255346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.255346 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -112.397 Base-Backbone interact. energy: -0.400 local terms energy: -123.239035 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -144.361326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.361326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.361326 (E_RNA) where: Base-Base interactions energy: -73.040 where: short stacking energy: -28.529 Base-Backbone interact. energy: 0.549 local terms energy: -72.100898 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: 6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -127.376744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.376744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.376744 (E_RNA) where: Base-Base interactions energy: -53.368 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.247 local terms energy: -73.761693 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -4.030 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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -564.751279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.751279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.751279 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.005 local terms energy: -160.386582 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.672 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -553.016203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.016203 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.022 local terms energy: -161.726128 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -534.323147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.323147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.323147 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.002 local terms energy: -154.250466 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -528.736078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.736078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736078 (E_RNA) where: Base-Base interactions energy: -383.876 where: short stacking energy: -149.813 Base-Backbone interact. energy: 1.389 local terms energy: -146.274350 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -520.516537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516537 (E_RNA) where: Base-Base interactions energy: -377.161 where: short stacking energy: -148.986 Base-Backbone interact. energy: 2.183 local terms energy: -145.538327 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -46.863 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -495.174775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.174775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174775 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.323 local terms energy: -126.255947 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -339.963110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.963110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.963110 (E_RNA) where: Base-Base interactions energy: -233.381 where: short stacking energy: -90.613 Base-Backbone interact. energy: -0.454 local terms energy: -106.128163 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -23.266 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -403.242990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.242990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.242990 (E_RNA) where: Base-Base interactions energy: -277.019 where: short stacking energy: -112.745 Base-Backbone interact. energy: 2.269 local terms energy: -128.493500 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.419 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: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -132.015208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.015208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.015208 (E_RNA) where: Base-Base interactions energy: -44.505 where: short stacking energy: -22.868 Base-Backbone interact. energy: 1.761 local terms energy: -89.271612 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -123.961795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.961795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.961795 (E_RNA) where: Base-Base interactions energy: -40.116 where: short stacking energy: -29.328 Base-Backbone interact. energy: 1.609 local terms energy: -85.455349 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: 0.071 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: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -558.212084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212084 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.082 local terms energy: -163.721476 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -554.304784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.304784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304784 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.011 local terms energy: -160.730499 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -543.924155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.924155 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.003 local terms energy: -155.662747 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -536.399218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.399218 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.021 local terms energy: -149.353844 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -517.402002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.402002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.402002 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.291 local terms energy: -152.537916 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -22.414 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -480.136219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.136219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.136219 (E_RNA) where: Base-Base interactions energy: -337.577 where: short stacking energy: -130.967 Base-Backbone interact. energy: 0.656 local terms energy: -143.214536 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.751 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -407.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.501816 (E_RNA) where: Base-Base interactions energy: -275.662 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.677 local terms energy: -131.162521 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -334.129773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.129773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.129773 (E_RNA) where: Base-Base interactions energy: -228.193 where: short stacking energy: -91.045 Base-Backbone interact. energy: -1.070 local terms energy: -106.139271 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -135.571620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.571620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.571620 (E_RNA) where: Base-Base interactions energy: -46.854 where: short stacking energy: -36.223 Base-Backbone interact. energy: -0.898 local terms energy: -87.819628 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -134.812682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.812682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.812682 (E_RNA) where: Base-Base interactions energy: -43.240 where: short stacking energy: -34.861 Base-Backbone interact. energy: -0.455 local terms energy: -91.166244 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -567.752443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.752443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752443 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.011 local terms energy: -164.255758 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -27.735 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -547.601196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.601196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.601196 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.076 local terms energy: -149.952146 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -17.031 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -545.696640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.696640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.696640 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.012 local terms energy: -151.727485 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -539.116613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.116613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.116613 (E_RNA) where: Base-Base interactions energy: -380.701 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.001 local terms energy: -158.414890 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -505.944505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944505 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.003 local terms energy: -140.761059 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -490.766645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.766645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.766645 (E_RNA) where: Base-Base interactions energy: -347.618 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.011 local terms energy: -143.138312 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -414.727735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.727735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.727735 (E_RNA) where: Base-Base interactions energy: -287.910 where: short stacking energy: -108.009 Base-Backbone interact. energy: -1.422 local terms energy: -125.395187 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -30.348 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -358.998017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.998017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.998017 (E_RNA) where: Base-Base interactions energy: -249.645 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.398 local terms energy: -108.954756 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -128.062905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.062905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.062905 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -31.085 Base-Backbone interact. energy: 0.613 local terms energy: -89.887661 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: 2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -132.728016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.728016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.728016 (E_RNA) where: Base-Base interactions energy: -52.389 where: short stacking energy: -42.203 Base-Backbone interact. energy: -0.418 local terms energy: -79.920802 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: 3.566 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -568.367984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367984 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -159.595 Base-Backbone interact. energy: 0.078 local terms energy: -158.701573 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -558.372871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372871 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.001 local terms energy: -153.528920 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -550.588540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.588540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.588540 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -148.492 Base-Backbone interact. energy: 0.066 local terms energy: -159.244656 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -538.493110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493110 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.008 local terms energy: -156.699568 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -507.040327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.040327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.040327 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.158 local terms energy: -134.494661 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -43.352 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: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -508.799458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.799458 (E_RNA) where: Base-Base interactions energy: -356.291 where: short stacking energy: -137.112 Base-Backbone interact. energy: -0.000 local terms energy: -152.507710 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -44.438 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -437.069212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.069212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.069212 (E_RNA) where: Base-Base interactions energy: -314.391 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.379 local terms energy: -122.299182 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -334.287054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.287054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.287054 (E_RNA) where: Base-Base interactions energy: -232.738 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.176 local terms energy: -101.373372 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -22.416 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -158.900734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.900734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.900734 (E_RNA) where: Base-Base interactions energy: -79.954 where: short stacking energy: -54.895 Base-Backbone interact. energy: 3.407 local terms energy: -82.354224 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -126.000763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.000763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.000763 (E_RNA) where: Base-Base interactions energy: -46.869 where: short stacking energy: -28.540 Base-Backbone interact. energy: -1.423 local terms energy: -77.708045 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: 3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -564.606509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606509 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.003 local terms energy: -162.295767 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -556.726087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.726087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.726087 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.008 local terms energy: -156.504245 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -546.231552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.231552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.231552 (E_RNA) where: Base-Base interactions energy: -388.408 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.002 local terms energy: -157.821387 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.094 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -513.296698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296698 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.284 local terms energy: -149.374735 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -532.583940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.583940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.583940 (E_RNA) where: Base-Base interactions energy: -382.334 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.011 local terms energy: -150.238877 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -523.109572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.109572 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.038 local terms energy: -151.505855 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -46.796 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -465.791910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.791910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.791910 (E_RNA) where: Base-Base interactions energy: -333.108 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.371 local terms energy: -132.312608 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -41.053 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -321.663848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.663848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.663848 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -81.504 Base-Backbone interact. energy: -0.503 local terms energy: -114.540196 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -132.249533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.249533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.249533 (E_RNA) where: Base-Base interactions energy: -58.356 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.726 local terms energy: -73.167624 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: 5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -115.869129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.869129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.869129 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -40.047 Base-Backbone interact. energy: -0.129 local terms energy: -66.517783 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -560.375761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.375761 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.157 local terms energy: -160.982446 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -27.549 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -549.916546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916546 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.001 local terms energy: -160.201692 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -532.615454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.615454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615454 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -147.739 Base-Backbone interact. energy: 0.977 local terms energy: -148.963831 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -532.830553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.830553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830553 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -148.296 Base-Backbone interact. energy: -0.295 local terms energy: -161.724275 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -45.457 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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -522.737761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.737761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.737761 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -148.743 Base-Backbone interact. energy: 0.229 local terms energy: -141.758923 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.341 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -513.833254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.833254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.833254 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -143.869 Base-Backbone interact. energy: -0.036 local terms energy: -151.914451 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.323 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: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -473.880576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.880576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.880576 (E_RNA) where: Base-Base interactions energy: -341.262 where: short stacking energy: -122.252 Base-Backbone interact. energy: -0.058 local terms energy: -132.560128 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -343.249480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.249480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.249480 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.034 local terms energy: -102.020012 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -23.426 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: 126 Temperature: 1.300000 Total energy: -152.499851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.499851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.499851 (E_RNA) where: Base-Base interactions energy: -66.030 where: short stacking energy: -43.204 Base-Backbone interact. energy: 1.495 local terms energy: -87.965097 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -117.825667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.825667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.825667 (E_RNA) where: Base-Base interactions energy: -46.673 where: short stacking energy: -28.079 Base-Backbone interact. energy: 0.737 local terms energy: -71.889598 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: 1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -562.315892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.315892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.315892 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.994 local terms energy: -158.723003 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -26.415 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -553.917840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.917840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.917840 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.000 local terms energy: -162.499722 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.576 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -545.087739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087739 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.007 local terms energy: -156.355279 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -532.951608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.951608 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.054 local terms energy: -149.857396 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -519.874850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.874850 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.059 local terms energy: -147.296850 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -45.215 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -519.555368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.555368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555368 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.013 local terms energy: -135.336893 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -513.488750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.488750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.488750 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.042 local terms energy: -144.481549 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -23.174 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -352.067735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.067735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.067735 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -97.274 Base-Backbone interact. energy: -0.341 local terms energy: -110.735421 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -141.657964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.657964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.657964 (E_RNA) where: Base-Base interactions energy: -48.433 where: short stacking energy: -33.313 Base-Backbone interact. energy: -0.454 local terms energy: -92.771224 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -126.404970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.404970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.404970 (E_RNA) where: Base-Base interactions energy: -51.599 where: short stacking energy: -46.352 Base-Backbone interact. energy: -0.293 local terms energy: -74.512451 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: 6.322 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -556.816040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.816040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.816040 (E_RNA) where: Base-Base interactions energy: -397.707 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.534 local terms energy: -158.575378 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -25.779 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -554.526858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.526858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526858 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.216 local terms energy: -161.581233 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -543.809605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.809605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.809605 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.000 local terms energy: -150.442649 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -525.216444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.216444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216444 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.010 local terms energy: -145.618862 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -532.390240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.390240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.390240 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -149.677 Base-Backbone interact. energy: 0.862 local terms energy: -152.778557 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -505.246593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.246593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246593 (E_RNA) where: Base-Base interactions energy: -363.285 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.577 local terms energy: -141.384883 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -510.356951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.356951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.356951 (E_RNA) where: Base-Base interactions energy: -365.693 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.026 local terms energy: -144.638149 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -342.983063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.983063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.983063 (E_RNA) where: Base-Base interactions energy: -230.992 where: short stacking energy: -102.162 Base-Backbone interact. energy: 3.465 local terms energy: -115.771720 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -132.325020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.325020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.325020 (E_RNA) where: Base-Base interactions energy: -54.797 where: short stacking energy: -36.439 Base-Backbone interact. energy: -0.359 local terms energy: -77.168622 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -124.866896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.866896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.866896 (E_RNA) where: Base-Base interactions energy: -56.415 where: short stacking energy: -37.610 Base-Backbone interact. energy: -0.336 local terms energy: -68.115749 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -559.875359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.875359 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.002 local terms energy: -160.759175 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.264 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -555.462396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462396 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -156.358 Base-Backbone interact. energy: 0.299 local terms energy: -163.612658 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.319 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -536.589303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.589303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.589303 (E_RNA) where: Base-Base interactions energy: -382.291 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.005 local terms energy: -154.293191 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -18.063 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: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -531.511985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.511985 (E_RNA) where: Base-Base interactions energy: -379.879 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.081 local terms energy: -151.595420 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -522.260001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.260001 (E_RNA) where: Base-Base interactions energy: -372.479 where: short stacking energy: -147.807 Base-Backbone interact. energy: 0.058 local terms energy: -149.838875 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -45.713 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -514.167925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167925 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.267 local terms energy: -151.451380 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -487.133025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.133025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.133025 (E_RNA) where: Base-Base interactions energy: -349.265 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.099 local terms energy: -137.769102 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -347.840256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.840256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.840256 (E_RNA) where: Base-Base interactions energy: -231.956 where: short stacking energy: -84.950 Base-Backbone interact. energy: 0.220 local terms energy: -116.179125 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -12.431 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: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -148.450238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.450238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.450238 (E_RNA) where: Base-Base interactions energy: -75.886 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.498 local terms energy: -72.065943 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: 7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -123.042115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.042115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.042115 (E_RNA) where: Base-Base interactions energy: -47.936 where: short stacking energy: -41.534 Base-Backbone interact. energy: -0.358 local terms energy: -74.748216 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: 5.595 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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -559.700621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700621 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.096 local terms energy: -164.093629 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -556.858698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.858698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858698 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.025 local terms energy: -154.871059 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.118 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -549.499495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.499495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499495 (E_RNA) where: Base-Base interactions energy: -394.761 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.248 local terms energy: -155.366473 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.688 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: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -540.630176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.630176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630176 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.039 local terms energy: -157.337726 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.170 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -514.278227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.278227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278227 (E_RNA) where: Base-Base interactions energy: -368.307 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.001 local terms energy: -145.970529 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -523.403677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.403677 (E_RNA) where: Base-Base interactions energy: -379.681 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.002 local terms energy: -143.720520 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.393 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -476.270869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.270869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.270869 (E_RNA) where: Base-Base interactions energy: -351.631 where: short stacking energy: -129.630 Base-Backbone interact. energy: -0.101 local terms energy: -124.538921 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -334.002167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.002167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.002167 (E_RNA) where: Base-Base interactions energy: -212.763 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.197 local terms energy: -121.479000 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -143.444299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.444299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.444299 (E_RNA) where: Base-Base interactions energy: -67.208 where: short stacking energy: -31.013 Base-Backbone interact. energy: -0.532 local terms energy: -75.704459 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: 3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -138.601672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.601672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.601672 (E_RNA) where: Base-Base interactions energy: -56.751 where: short stacking energy: -26.042 Base-Backbone interact. energy: 0.027 local terms energy: -82.355361 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: 2.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -555.309960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.309960 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.002 local terms energy: -157.993178 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.476 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -540.597592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.597592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.597592 (E_RNA) where: Base-Base interactions energy: -383.210 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.003 local terms energy: -157.532180 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -545.011703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011703 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.280 local terms energy: -146.603387 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -541.804389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.804389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.804389 (E_RNA) where: Base-Base interactions energy: -386.178 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.123 local terms energy: -155.502523 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.348 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -520.593847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.593847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.593847 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.286 local terms energy: -138.533928 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -512.734012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.734012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.734012 (E_RNA) where: Base-Base interactions energy: -356.604 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.010 local terms energy: -156.120533 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -45.072 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -503.400495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.400495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.400495 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -136.040 Base-Backbone interact. energy: -0.275 local terms energy: -139.482955 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -360.893349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.893349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.893349 (E_RNA) where: Base-Base interactions energy: -254.196 where: short stacking energy: -108.976 Base-Backbone interact. energy: 0.101 local terms energy: -106.797779 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -126.613047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.613047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.613047 (E_RNA) where: Base-Base interactions energy: -37.856 where: short stacking energy: -29.633 Base-Backbone interact. energy: -1.109 local terms energy: -87.647598 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: 4.549 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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -132.741128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.741128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.741128 (E_RNA) where: Base-Base interactions energy: -45.892 where: short stacking energy: -27.549 Base-Backbone interact. energy: -0.082 local terms energy: -87.270647 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -560.560231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560231 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.008 local terms energy: -161.120863 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -542.672391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.672391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.672391 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.010 local terms energy: -156.452241 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -550.789274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.789274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.789274 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.002 local terms energy: -155.288620 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -536.248610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.248610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.248610 (E_RNA) where: Base-Base interactions energy: -392.776 where: short stacking energy: -152.021 Base-Backbone interact. energy: 0.453 local terms energy: -143.925707 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -520.942104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.942104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.942104 (E_RNA) where: Base-Base interactions energy: -360.735 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.002 local terms energy: -160.204641 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -504.712507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712507 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.051 local terms energy: -145.099808 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -500.720632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.720632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.720632 (E_RNA) where: Base-Base interactions energy: -373.386 where: short stacking energy: -137.173 Base-Backbone interact. energy: 0.754 local terms energy: -128.089258 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -382.898772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.898772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.898772 (E_RNA) where: Base-Base interactions energy: -262.739 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.163 local terms energy: -119.996631 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -127.675251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.675251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.675251 (E_RNA) where: Base-Base interactions energy: -54.716 where: short stacking energy: -27.492 Base-Backbone interact. energy: 2.358 local terms energy: -75.317634 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: 7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -130.511468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.511468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511468 (E_RNA) where: Base-Base interactions energy: -52.923 where: short stacking energy: -18.311 Base-Backbone interact. energy: -0.435 local terms energy: -77.152552 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: 5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -559.524915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524915 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.006 local terms energy: -164.484224 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -546.532313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.532313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.532313 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.008 local terms energy: -145.540735 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -550.068500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.068500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068500 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.025 local terms energy: -156.568374 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -534.268416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.268416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268416 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.281 local terms energy: -156.162438 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -529.103162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.103162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103162 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -148.150 Base-Backbone interact. energy: -0.004 local terms energy: -145.560226 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -505.965136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.965136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.965136 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.539 local terms energy: -141.671737 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -47.208 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -516.398292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.398292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.398292 (E_RNA) where: Base-Base interactions energy: -369.390 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.400 local terms energy: -146.608433 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -407.071582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.071582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.071582 (E_RNA) where: Base-Base interactions energy: -284.677 where: short stacking energy: -115.801 Base-Backbone interact. energy: 1.452 local terms energy: -124.551159 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -135.347615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.347615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.347615 (E_RNA) where: Base-Base interactions energy: -54.498 where: short stacking energy: -40.100 Base-Backbone interact. energy: -0.186 local terms energy: -80.664041 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -0.517 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -163.548039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.548039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.548039 (E_RNA) where: Base-Base interactions energy: -84.484 where: short stacking energy: -42.873 Base-Backbone interact. energy: 0.711 local terms energy: -79.964007 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -548.504766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.504766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.504766 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.240 local terms energy: -154.747609 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -553.331163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331163 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.001 local terms energy: -157.207991 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -51.737 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: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -537.585386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585386 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.007 local terms energy: -152.648222 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -538.431057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.431057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431057 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.006 local terms energy: -151.195813 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -490.280042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.280042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.280042 (E_RNA) where: Base-Base interactions energy: -356.201 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.041 local terms energy: -134.038046 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -517.294045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.294045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.294045 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.002 local terms energy: -142.575785 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -46.982 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -521.886697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.886697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.886697 (E_RNA) where: Base-Base interactions energy: -375.101 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.289 local terms energy: -146.497031 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.526 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -419.897398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.897398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.897398 (E_RNA) where: Base-Base interactions energy: -290.919 where: short stacking energy: -117.106 Base-Backbone interact. energy: 0.136 local terms energy: -129.114354 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -33.575 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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -194.518568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.518568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.518568 (E_RNA) where: Base-Base interactions energy: -102.200 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.952 local terms energy: -91.366139 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -18.337 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: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -135.963298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.963298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.963298 (E_RNA) where: Base-Base interactions energy: -53.867 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.190 local terms energy: -81.906181 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -561.797906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797906 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.003 local terms energy: -164.874683 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.812 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -551.170558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.170558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170558 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.157 local terms energy: -151.868945 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.224 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -545.256105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256105 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.240 local terms energy: -158.645275 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -543.741692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.741692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741692 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.002 local terms energy: -169.025220 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -26.005 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -502.218972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.218972 (E_RNA) where: Base-Base interactions energy: -355.591 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.002 local terms energy: -146.625704 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -19.914 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -526.447018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.447018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.447018 (E_RNA) where: Base-Base interactions energy: -382.612 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.009 local terms energy: -143.826640 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -509.696529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.696529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696529 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -143.820 Base-Backbone interact. energy: -0.034 local terms energy: -144.527370 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -409.901621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.901621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.901621 (E_RNA) where: Base-Base interactions energy: -275.411 where: short stacking energy: -99.507 Base-Backbone interact. energy: -0.147 local terms energy: -134.343156 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -27.955 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -135.680117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.680117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.680117 (E_RNA) where: Base-Base interactions energy: -41.720 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.584 local terms energy: -93.376700 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -131.790448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.790448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.790448 (E_RNA) where: Base-Base interactions energy: -56.371 where: short stacking energy: -31.433 Base-Backbone interact. energy: -0.312 local terms energy: -75.107550 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: 6.315 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: 136 Temperature: 0.900000 Total energy: -554.464269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.464269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464269 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.622 local terms energy: -155.173837 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.920 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -542.410913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410913 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.008 local terms energy: -155.569614 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -537.217421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217421 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -142.660 Base-Backbone interact. energy: 0.919 local terms energy: -155.603740 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.270 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -546.873515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.873515 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.005 local terms energy: -150.959373 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -521.365723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.365723 (E_RNA) where: Base-Base interactions energy: -375.864 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.007 local terms energy: -145.494872 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -522.398132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.398132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.398132 (E_RNA) where: Base-Base interactions energy: -374.417 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.001 local terms energy: -147.979941 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.644 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -509.007977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.007977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.007977 (E_RNA) where: Base-Base interactions energy: -363.005 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.098 local terms energy: -145.905070 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -45.127 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -410.533353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.533353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.533353 (E_RNA) where: Base-Base interactions energy: -274.219 where: short stacking energy: -112.754 Base-Backbone interact. energy: 0.321 local terms energy: -136.635090 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -145.782069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.782069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.782069 (E_RNA) where: Base-Base interactions energy: -55.463 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.559 local terms energy: -89.760286 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -116.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.828294 (E_RNA) where: Base-Base interactions energy: -42.959 where: short stacking energy: -24.224 Base-Backbone interact. energy: -1.045 local terms energy: -72.824315 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: 9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -550.506309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.506309 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.057 local terms energy: -156.425194 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -557.855530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.855530 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.022 local terms energy: -158.016791 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.061 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: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -544.705747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705747 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -148.414 Base-Backbone interact. energy: -0.000 local terms energy: -160.709412 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -539.362031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.362031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.362031 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.006 local terms energy: -157.124088 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -526.718126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.718126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718126 (E_RNA) where: Base-Base interactions energy: -375.253 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.001 local terms energy: -151.681244 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -518.177939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.177939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.177939 (E_RNA) where: Base-Base interactions energy: -360.243 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.005 local terms energy: -157.930529 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -45.171 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -503.371660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.371660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.371660 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.170 local terms energy: -145.006049 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.912 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -438.201253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.201253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.201253 (E_RNA) where: Base-Base interactions energy: -296.694 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.345 local terms energy: -141.548613 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -157.941058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.941058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.941058 (E_RNA) where: Base-Base interactions energy: -75.969 where: short stacking energy: -55.572 Base-Backbone interact. energy: -0.517 local terms energy: -81.454769 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -3.399 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -141.640834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.640834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.640834 (E_RNA) where: Base-Base interactions energy: -57.498 where: short stacking energy: -40.839 Base-Backbone interact. energy: 0.019 local terms energy: -84.161656 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -559.911094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911094 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.837340 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.461 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -546.548623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548623 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.001 local terms energy: -149.225989 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.768 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: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -550.755858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.755858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755858 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.009 local terms energy: -156.758844 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -22.120 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: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -541.534928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.534928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534928 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.318 local terms energy: -153.896126 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -526.257046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.257046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257046 (E_RNA) where: Base-Base interactions energy: -377.800 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.004 local terms energy: -148.452335 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -26.067 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -502.500834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.500834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500834 (E_RNA) where: Base-Base interactions energy: -353.028 where: short stacking energy: -136.910 Base-Backbone interact. energy: -0.089 local terms energy: -149.383299 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -43.197 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: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -471.711757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.711757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.711757 (E_RNA) where: Base-Base interactions energy: -334.794 where: short stacking energy: -127.487 Base-Backbone interact. energy: -1.218 local terms energy: -135.699341 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -478.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.551543 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.005 local terms energy: -128.412394 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -42.987 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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -129.515404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.515404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.515404 (E_RNA) where: Base-Base interactions energy: -40.262 where: short stacking energy: -40.126 Base-Backbone interact. energy: -1.175 local terms energy: -88.078592 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -3.081 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -135.238352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.238352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.238352 (E_RNA) where: Base-Base interactions energy: -46.495 where: short stacking energy: -43.677 Base-Backbone interact. energy: 3.070 local terms energy: -91.813492 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -9.847 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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -563.947223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.947223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947223 (E_RNA) where: Base-Base interactions energy: -396.648 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.000 local terms energy: -167.299334 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.682 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: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -553.151097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151097 (E_RNA) where: Base-Base interactions energy: -390.068 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.001 local terms energy: -163.082253 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -540.596329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.596329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596329 (E_RNA) where: Base-Base interactions energy: -384.624 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.006 local terms energy: -155.966517 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -536.760038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.760038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760038 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.522 local terms energy: -159.380653 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -519.493844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.493844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.493844 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.009 local terms energy: -145.532619 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.178 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -512.048582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.048582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048582 (E_RNA) where: Base-Base interactions energy: -363.759 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.003 local terms energy: -148.312183 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -471.385475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.385475 (E_RNA) where: Base-Base interactions energy: -331.198 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.220 local terms energy: -139.967665 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -483.223682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.223682 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.310 local terms energy: -123.822847 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -127.867839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.867839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.867839 (E_RNA) where: Base-Base interactions energy: -50.179 where: short stacking energy: -43.921 Base-Backbone interact. energy: 3.065 local terms energy: -80.753862 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -126.316550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.316550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.316550 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -41.984 Base-Backbone interact. energy: -0.072 local terms energy: -74.207859 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: 6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -559.267902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267902 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.587 local terms energy: -162.261145 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -549.738611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.738611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.738611 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.010 local terms energy: -159.525715 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -549.094980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.094980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094980 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.034 local terms energy: -155.396498 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -540.879633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.879633 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.019 local terms energy: -156.517054 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -519.613354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.613354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.613354 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.152 local terms energy: -150.111732 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -528.921261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.921261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.921261 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.269 local terms energy: -155.861414 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.854 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -469.915259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.915259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.915259 (E_RNA) where: Base-Base interactions energy: -332.748 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.051 local terms energy: -137.116692 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -475.869847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.869847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869847 (E_RNA) where: Base-Base interactions energy: -335.693 where: short stacking energy: -128.696 Base-Backbone interact. energy: -0.151 local terms energy: -140.025694 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -43.856 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -139.634932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.634932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.634932 (E_RNA) where: Base-Base interactions energy: -77.889 where: short stacking energy: -44.678 Base-Backbone interact. energy: -0.723 local terms energy: -61.023280 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: 5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -128.693999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.693999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.693999 (E_RNA) where: Base-Base interactions energy: -61.458 where: short stacking energy: -43.929 Base-Backbone interact. energy: -0.319 local terms energy: -68.628617 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -562.589125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.589125 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.001 local terms energy: -157.355365 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -560.258632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258632 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.004 local terms energy: -158.861071 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -541.350949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.350949 (E_RNA) where: Base-Base interactions energy: -383.523 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.008 local terms energy: -157.819044 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -20.984 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -556.164877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164877 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.020 local terms energy: -170.970344 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.591 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: 141 Temperature: 1.100000 Total energy: -492.052485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.052485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.052485 (E_RNA) where: Base-Base interactions energy: -357.320 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.111 local terms energy: -134.621356 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.598 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -509.914585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.914585 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.002 local terms energy: -145.635493 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.767 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -461.935110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.935110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.935110 (E_RNA) where: Base-Base interactions energy: -331.310 where: short stacking energy: -126.302 Base-Backbone interact. energy: -0.177 local terms energy: -130.448591 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -40.861 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -496.764884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.764884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.764884 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.408 local terms energy: -146.792250 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -122.799371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.799371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.799371 (E_RNA) where: Base-Base interactions energy: -43.074 where: short stacking energy: -32.293 Base-Backbone interact. energy: 1.435 local terms energy: -81.160150 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: 3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -214.337372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.337372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.337372 (E_RNA) where: Base-Base interactions energy: -129.439 where: short stacking energy: -52.689 Base-Backbone interact. energy: 2.253 local terms energy: -87.216838 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -560.153788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.153788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153788 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.292 local terms energy: -159.016734 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -557.868597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868597 (E_RNA) where: Base-Base interactions energy: -397.867 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.001 local terms energy: -160.000863 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -548.471885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471885 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.041 local terms energy: -153.185918 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.161 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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -521.218976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.218976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.218976 (E_RNA) where: Base-Base interactions energy: -375.573 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.022 local terms energy: -145.693793 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -509.176695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.176695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.176695 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.046 local terms energy: -138.039568 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -45.231 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -519.078892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.078892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078892 (E_RNA) where: Base-Base interactions energy: -366.275 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.000 local terms energy: -152.803506 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.412 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -503.283117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.283117 (E_RNA) where: Base-Base interactions energy: -359.970 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.581 local terms energy: -142.731752 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -45.800 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -501.602903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.602903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.602903 (E_RNA) where: Base-Base interactions energy: -363.287 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.274 local terms energy: -138.892207 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.135 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: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -200.284004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.284004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.284004 (E_RNA) where: Base-Base interactions energy: -103.101 where: short stacking energy: -54.415 Base-Backbone interact. energy: -1.187 local terms energy: -95.995812 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -131.224696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.224696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.224696 (E_RNA) where: Base-Base interactions energy: -51.178 where: short stacking energy: -44.219 Base-Backbone interact. energy: 1.833 local terms energy: -81.880474 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -10.387 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: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -565.827753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827753 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.001 local terms energy: -161.665646 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -549.722396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722396 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.576 local terms energy: -155.946613 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -46.958 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -539.752240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.752240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.752240 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.001 local terms energy: -151.191397 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -519.025908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025908 (E_RNA) where: Base-Base interactions energy: -370.519 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.097 local terms energy: -149.398244 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -523.565271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.565271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565271 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -142.334 Base-Backbone interact. energy: 0.649 local terms energy: -150.853982 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -523.308911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.308911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.308911 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.122 local terms energy: -144.964793 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -503.283772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.283772 (E_RNA) where: Base-Base interactions energy: -355.268 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.003 local terms energy: -148.012025 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.533 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -502.173405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.173405 (E_RNA) where: Base-Base interactions energy: -356.672 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.203 local terms energy: -145.298594 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.117 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -225.426947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.426947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.426947 (E_RNA) where: Base-Base interactions energy: -131.546 where: short stacking energy: -52.864 Base-Backbone interact. energy: 0.031 local terms energy: -94.242047 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -131.337934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.337934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.337934 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -42.522 Base-Backbone interact. energy: 0.194 local terms energy: -81.480602 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -559.085330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085330 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.003 local terms energy: -161.510555 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -537.776439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.776439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776439 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.002 local terms energy: -151.667009 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.171 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -537.854318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.854318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.854318 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.003 local terms energy: -145.569657 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.180 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -538.840950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.840950 (E_RNA) where: Base-Base interactions energy: -384.539 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.123 local terms energy: -154.179199 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -524.742611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.742611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742611 (E_RNA) where: Base-Base interactions energy: -373.993 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.003 local terms energy: -151.003317 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -527.533665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533665 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.008 local terms energy: -141.750081 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -50.320 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -515.461272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.461272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461272 (E_RNA) where: Base-Base interactions energy: -377.199 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.001 local terms energy: -138.261598 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -45.649 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -492.460119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.460119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.460119 (E_RNA) where: Base-Base interactions energy: -353.252 where: short stacking energy: -127.010 Base-Backbone interact. energy: -0.100 local terms energy: -139.107749 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -260.800402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.800402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.800402 (E_RNA) where: Base-Base interactions energy: -157.269 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.488 local terms energy: -103.043489 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -134.008890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.008890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.008890 (E_RNA) where: Base-Base interactions energy: -51.001 where: short stacking energy: -28.426 Base-Backbone interact. energy: 1.805 local terms energy: -84.812687 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: 4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -556.955452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955452 (E_RNA) where: Base-Base interactions energy: -394.874 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.010 local terms energy: -162.790943 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -551.547436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547436 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.005 local terms energy: -158.527162 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -542.329975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.329975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.329975 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.001 local terms energy: -146.198915 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -527.797068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.797068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.797068 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.547 local terms energy: -163.189183 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.809 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -523.051558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.051558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.051558 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.008 local terms energy: -140.365031 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -528.701499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.701499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.701499 (E_RNA) where: Base-Base interactions energy: -378.116 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.157 local terms energy: -150.428410 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -511.535268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.535268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.535268 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.001 local terms energy: -141.435840 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -487.952808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.952808 (E_RNA) where: Base-Base interactions energy: -355.497 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.016 local terms energy: -132.440093 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -250.968711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.968711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.968711 (E_RNA) where: Base-Base interactions energy: -152.046 where: short stacking energy: -65.018 Base-Backbone interact. energy: 0.338 local terms energy: -99.260631 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -130.572813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.572813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.572813 (E_RNA) where: Base-Base interactions energy: -43.008 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.103 local terms energy: -87.461723 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -559.675111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.675111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.675111 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.122 local terms energy: -160.028696 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.231 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: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -554.002862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002862 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.026 local terms energy: -158.173541 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -24.084 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: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -552.565919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.565919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565919 (E_RNA) where: Base-Base interactions energy: -390.661 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.001 local terms energy: -161.904177 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -49.884 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: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -521.862458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.862458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.862458 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.008 local terms energy: -145.086599 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -531.952337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.952337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.952337 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.051 local terms energy: -147.948745 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -514.934352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.934352 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.024 local terms energy: -147.644742 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.643 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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -515.443575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.443575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.443575 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.003 local terms energy: -149.517414 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -494.613352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.613352 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.444 local terms energy: -138.791906 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.403 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -225.262145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.262145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.262145 (E_RNA) where: Base-Base interactions energy: -136.867 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.247 local terms energy: -88.147837 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -119.992038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.992038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.992038 (E_RNA) where: Base-Base interactions energy: -42.104 where: short stacking energy: -26.285 Base-Backbone interact. energy: -1.351 local terms energy: -76.536334 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: 8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -568.535036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.535036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.535036 (E_RNA) where: Base-Base interactions energy: -400.328 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.000 local terms energy: -168.206746 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -547.297512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.297512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.297512 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.004 local terms energy: -150.766626 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -534.509061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.509061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.509061 (E_RNA) where: Base-Base interactions energy: -381.523 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.004 local terms energy: -152.981539 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -547.832271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832271 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.005 local terms energy: -157.466269 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.810 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -523.747232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.747232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.747232 (E_RNA) where: Base-Base interactions energy: -374.293 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.150 local terms energy: -149.303828 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -48.624 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -523.930800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.930800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.930800 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.006 local terms energy: -147.956415 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.502 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -501.217587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.217587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.217587 (E_RNA) where: Base-Base interactions energy: -359.704 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.024 local terms energy: -141.489354 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -496.004023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.004023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.004023 (E_RNA) where: Base-Base interactions energy: -351.516 where: short stacking energy: -131.177 Base-Backbone interact. energy: 1.226 local terms energy: -145.713621 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -46.379 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -229.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.799111 (E_RNA) where: Base-Base interactions energy: -134.250 where: short stacking energy: -56.626 Base-Backbone interact. energy: 0.030 local terms energy: -95.578872 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -7.839 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -117.071531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.071531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.071531 (E_RNA) where: Base-Base interactions energy: -34.965 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.216 local terms energy: -81.890842 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: 7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -567.804380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.804380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804380 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.160 local terms energy: -160.856731 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -544.415401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415401 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.416 local terms energy: -155.085248 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -27.802 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -535.698380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.698380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.698380 (E_RNA) where: Base-Base interactions energy: -378.904 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.002 local terms energy: -156.792784 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.566 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: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -530.716203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.716203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.716203 (E_RNA) where: Base-Base interactions energy: -380.065 where: short stacking energy: -148.558 Base-Backbone interact. energy: 0.288 local terms energy: -150.977722 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -520.744953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.744953 (E_RNA) where: Base-Base interactions energy: -377.669 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.003 local terms energy: -143.072761 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.832 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -521.233442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.233442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233442 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.121 local terms energy: -143.204228 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -504.572848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.572848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.572848 (E_RNA) where: Base-Base interactions energy: -360.404 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.043 local terms energy: -144.125662 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -45.164 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -495.637469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.637469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.637469 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -139.757 Base-Backbone interact. energy: 0.390 local terms energy: -134.020765 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -20.384 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: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -218.823108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.823108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.823108 (E_RNA) where: Base-Base interactions energy: -141.683 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.223 local terms energy: -76.917238 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -128.357889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.357889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357889 (E_RNA) where: Base-Base interactions energy: -50.888 where: short stacking energy: -34.977 Base-Backbone interact. energy: -2.018 local terms energy: -76.713450 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: 2.238 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -558.192162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.192162 (E_RNA) where: Base-Base interactions energy: -395.773 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.000 local terms energy: -162.419402 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -537.399373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.399373 (E_RNA) where: Base-Base interactions energy: -384.300 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.048 local terms energy: -153.051476 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.569 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: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -541.164648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164648 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.001 local terms energy: -150.449997 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -45.449 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -531.656822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.656822 (E_RNA) where: Base-Base interactions energy: -378.301 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.039 local terms energy: -153.316787 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -527.965667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.965667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965667 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.002 local terms energy: -147.268920 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.532 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -510.536514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.536514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536514 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.160 local terms energy: -145.242886 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -496.365556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.365556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.365556 (E_RNA) where: Base-Base interactions energy: -360.772 where: short stacking energy: -138.386 Base-Backbone interact. energy: -0.479 local terms energy: -135.113916 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -45.249 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -501.237179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.237179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.237179 (E_RNA) where: Base-Base interactions energy: -360.196 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.077 local terms energy: -140.964662 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -229.479821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.479821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.479821 (E_RNA) where: Base-Base interactions energy: -133.888 where: short stacking energy: -65.492 Base-Backbone interact. energy: 0.131 local terms energy: -95.723066 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -143.120167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.120167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.120167 (E_RNA) where: Base-Base interactions energy: -52.234 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.342 local terms energy: -94.100443 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -554.916962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.916962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.916962 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.078 local terms energy: -154.451237 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -543.720565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720565 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.012 local terms energy: -159.436366 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -26.828 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -538.363949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.363949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.363949 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.011 local terms energy: -154.432071 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -19.665 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -523.598993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.598993 (E_RNA) where: Base-Base interactions energy: -375.626 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.314 local terms energy: -147.658903 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -45.294 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -504.000280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.000280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.000280 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -141.151 Base-Backbone interact. energy: -0.028 local terms energy: -136.692996 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -514.782419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.782419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.782419 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.102 local terms energy: -153.545869 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -502.596899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.596899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.596899 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.028 local terms energy: -144.607065 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -481.129423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.129423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129423 (E_RNA) where: Base-Base interactions energy: -352.493 where: short stacking energy: -134.412 Base-Backbone interact. energy: 1.513 local terms energy: -130.149660 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -155.309111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.309111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.309111 (E_RNA) where: Base-Base interactions energy: -67.714 where: short stacking energy: -42.497 Base-Backbone interact. energy: -0.891 local terms energy: -86.704623 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -1.829 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -131.019109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.019109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.019109 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -30.893 Base-Backbone interact. energy: -0.901 local terms energy: -63.707601 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -6.166 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -549.156202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156202 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.003 local terms energy: -163.479712 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -45.942 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -547.565246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565246 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.012 local terms energy: -155.152601 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.522 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -537.009592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.009592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.009592 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.041 local terms energy: -150.451646 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -540.371861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.371861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.371861 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.158 local terms energy: -164.687343 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -520.641772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.641772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.641772 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.001 local terms energy: -154.958828 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -507.502123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502123 (E_RNA) where: Base-Base interactions energy: -358.931 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.212 local terms energy: -148.358526 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -44.772 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -502.266053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266053 (E_RNA) where: Base-Base interactions energy: -346.971 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.001 local terms energy: -155.294468 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -506.164877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164877 (E_RNA) where: Base-Base interactions energy: -360.958 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.023 local terms energy: -145.183577 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -134.081704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.081704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.081704 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -34.546 Base-Backbone interact. energy: -0.344 local terms energy: -89.276890 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -125.790668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.790668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.790668 (E_RNA) where: Base-Base interactions energy: -48.277 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.946 local terms energy: -76.567669 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -2.716 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -559.457400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457400 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.012 local terms energy: -159.661790 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -552.099993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.099993 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.354 local terms energy: -159.762695 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -541.324525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.324525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.324525 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.061 local terms energy: -152.597322 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -526.906606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.906606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.906606 (E_RNA) where: Base-Base interactions energy: -379.862 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.100 local terms energy: -146.943964 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -505.312511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.312511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.312511 (E_RNA) where: Base-Base interactions energy: -363.292 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.593 local terms energy: -141.427533 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -501.047854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.047854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.047854 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.672 local terms energy: -142.815578 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -517.162997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.162997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.162997 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.010 local terms energy: -149.831745 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -501.528197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.528197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.528197 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.337 local terms energy: -140.217114 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -129.030320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.030320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.030320 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -38.557 Base-Backbone interact. energy: 0.118 local terms energy: -80.491739 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -123.899137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.899137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.899137 (E_RNA) where: Base-Base interactions energy: -45.160 where: short stacking energy: -29.154 Base-Backbone interact. energy: 0.180 local terms energy: -79.548061 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: 1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -552.901736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901736 (E_RNA) where: Base-Base interactions energy: -395.495 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.126 local terms energy: -157.742110 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -538.644469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.644469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644469 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.041 local terms energy: -154.349057 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.149 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: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -543.819751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.819751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.819751 (E_RNA) where: Base-Base interactions energy: -385.886 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.004 local terms energy: -157.929759 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.121 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -524.877956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.877956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.877956 (E_RNA) where: Base-Base interactions energy: -371.536 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.258 local terms energy: -153.083931 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -520.793233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.793233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.793233 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.053 local terms energy: -153.101839 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -515.010914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.010914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.010914 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.005 local terms energy: -144.785814 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -505.622360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622360 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.004 local terms energy: -150.303917 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.710 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: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -485.048965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.048965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.048965 (E_RNA) where: Base-Base interactions energy: -346.323 where: short stacking energy: -136.542 Base-Backbone interact. energy: 0.563 local terms energy: -139.288166 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -127.616202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.616202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.616202 (E_RNA) where: Base-Base interactions energy: -45.335 where: short stacking energy: -42.345 Base-Backbone interact. energy: 0.724 local terms energy: -83.005234 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -134.775398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.775398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.775398 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -34.921 Base-Backbone interact. energy: 0.353 local terms energy: -71.111592 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: 4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -555.220294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220294 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.155 local terms energy: -158.402807 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.689 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -553.307693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307693 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.003 local terms energy: -159.284918 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.970 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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -539.036722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036722 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.029 local terms energy: -153.514066 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.489 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -542.929599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.929599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.929599 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.044 local terms energy: -165.397647 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -529.651973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.651973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.651973 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.002 local terms energy: -161.076018 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -527.047561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.047561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.047561 (E_RNA) where: Base-Base interactions energy: -374.843 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.312 local terms energy: -151.892478 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.355 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -506.358858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.358858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.358858 (E_RNA) where: Base-Base interactions energy: -364.799 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.251 local terms energy: -141.308636 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -512.655732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.655732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.655732 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -142.918 Base-Backbone interact. energy: 1.343 local terms energy: -147.382742 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -144.743761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.743761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.743761 (E_RNA) where: Base-Base interactions energy: -56.782 where: short stacking energy: -50.230 Base-Backbone interact. energy: -0.474 local terms energy: -87.487810 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -7.198 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -122.778020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.778020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.778020 (E_RNA) where: Base-Base interactions energy: -48.369 where: short stacking energy: -25.198 Base-Backbone interact. energy: -1.263 local terms energy: -73.476532 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: 8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -548.030603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.030603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030603 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.026 local terms energy: -156.102066 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -548.293171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.293171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293171 (E_RNA) where: Base-Base interactions energy: -389.742 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.006 local terms energy: -158.545066 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -47.772 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -538.965953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.965953 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.011 local terms energy: -156.982430 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -543.826371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.826371 (E_RNA) where: Base-Base interactions energy: -390.308 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.002 local terms energy: -153.543008 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -542.633312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.633312 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.002 local terms energy: -156.184383 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -525.078467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.078467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.078467 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.029 local terms energy: -149.757824 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -496.947899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.947899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.947899 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.233 local terms energy: -141.169976 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -495.473655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.473655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.473655 (E_RNA) where: Base-Base interactions energy: -367.472 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.199 local terms energy: -127.909963 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -134.288894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.288894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.288894 (E_RNA) where: Base-Base interactions energy: -47.207 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.435 local terms energy: -86.646509 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -131.479938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.479938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.479938 (E_RNA) where: Base-Base interactions energy: -34.689 where: short stacking energy: -32.505 Base-Backbone interact. energy: -0.422 local terms energy: -97.855414 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -569.187088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.187088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187088 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.045 local terms energy: -171.243700 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -553.029509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.029509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029509 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.000 local terms energy: -160.807906 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -543.617450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617450 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.002 local terms energy: -157.520356 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.451 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: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -531.949700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.949700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.949700 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.054 local terms energy: -158.042419 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.095 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: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -535.020957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.020957 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.002 local terms energy: -150.159743 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -45.681 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -515.015663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.015663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.015663 (E_RNA) where: Base-Base interactions energy: -376.020 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.009 local terms energy: -139.369768 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -490.673916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.673916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673916 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.215 local terms energy: -134.843806 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.450 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -508.206354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.206354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.206354 (E_RNA) where: Base-Base interactions energy: -366.405 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.004 local terms energy: -141.797058 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -152.775761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.775761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.775761 (E_RNA) where: Base-Base interactions energy: -51.414 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.337 local terms energy: -101.025046 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -160.124878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.124878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.124878 (E_RNA) where: Base-Base interactions energy: -64.650 where: short stacking energy: -44.555 Base-Backbone interact. energy: -0.378 local terms energy: -95.097034 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -557.614543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.614543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614543 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.000 local terms energy: -158.050748 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -554.626578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626578 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.002 local terms energy: -162.557049 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.126 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: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -527.060552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.060552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060552 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -145.416 Base-Backbone interact. energy: 0.528 local terms energy: -154.845623 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.353 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: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -541.588191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.588191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.588191 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.057 local terms energy: -153.975185 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -518.790448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.790448 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.003 local terms energy: -142.298929 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -514.034279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.034279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.034279 (E_RNA) where: Base-Base interactions energy: -364.785 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.002 local terms energy: -149.662445 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -512.371445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.371445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.371445 (E_RNA) where: Base-Base interactions energy: -363.321 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.001 local terms energy: -149.048546 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.947 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -496.202103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.202103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.202103 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.030 local terms energy: -142.006587 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -42.391 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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -150.857257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.857257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.857257 (E_RNA) where: Base-Base interactions energy: -57.356 where: short stacking energy: -42.488 Base-Backbone interact. energy: -0.144 local terms energy: -93.357263 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -115.114135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.114135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.114135 (E_RNA) where: Base-Base interactions energy: -34.806 where: short stacking energy: -29.037 Base-Backbone interact. energy: -1.080 local terms energy: -79.228130 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -559.923778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.923778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.923778 (E_RNA) where: Base-Base interactions energy: -401.680 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.001 local terms energy: -158.243399 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -546.553451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.553451 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.499 local terms energy: -169.727145 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -536.678488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.678488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.678488 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.027 local terms energy: -155.799291 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -531.317316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.317316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.317316 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.002 local terms energy: -148.099225 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.400 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: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -517.082466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082466 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.046 local terms energy: -148.697961 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -512.928702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.928702 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -137.606 Base-Backbone interact. energy: 2.380 local terms energy: -136.872160 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -44.157 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -501.305993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.305993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.305993 (E_RNA) where: Base-Base interactions energy: -360.508 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.758 local terms energy: -140.039857 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -496.247977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.247977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.247977 (E_RNA) where: Base-Base interactions energy: -356.549 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.006 local terms energy: -140.857551 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -128.834838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.834838 (E_RNA) where: Base-Base interactions energy: -34.458 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.757 local terms energy: -93.619670 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: 5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -137.718526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.718526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.718526 (E_RNA) where: Base-Base interactions energy: -43.860 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.537 local terms energy: -94.422659 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -559.897476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.897476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897476 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.042 local terms energy: -165.461889 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.722 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: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -550.118948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.118948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.118948 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.009 local terms energy: -160.675124 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -544.473981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.473981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.473981 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.680 local terms energy: -156.014617 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -544.186716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.186716 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.027 local terms energy: -158.822452 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -519.584918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.584918 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.220 local terms energy: -144.169857 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -509.984069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.984069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.984069 (E_RNA) where: Base-Base interactions energy: -368.883 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.001 local terms energy: -141.100082 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -19.289 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -495.242881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242881 (E_RNA) where: Base-Base interactions energy: -350.225 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.084 local terms energy: -144.934742 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -509.969355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.969355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.969355 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.003 local terms energy: -150.655255 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -137.941228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.941228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.941228 (E_RNA) where: Base-Base interactions energy: -51.694 where: short stacking energy: -21.975 Base-Backbone interact. energy: 1.280 local terms energy: -87.527512 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: 3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -123.078114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.078114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.078114 (E_RNA) where: Base-Base interactions energy: -45.932 where: short stacking energy: -35.293 Base-Backbone interact. energy: -0.287 local terms energy: -76.859390 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -15.039 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -567.744612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744612 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.619 local terms energy: -164.379161 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -554.340289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.340289 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.009 local terms energy: -156.170117 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -545.479634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.479634 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.001 local terms energy: -157.022932 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -526.225919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.225919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.225919 (E_RNA) where: Base-Base interactions energy: -367.753 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.012 local terms energy: -158.461466 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.136 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -530.306238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.306238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306238 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.001 local terms energy: -156.455784 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -501.091190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091190 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.118 local terms energy: -134.868711 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -511.660997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.660997 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.001 local terms energy: -147.542822 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.909 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -468.998494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.998494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.998494 (E_RNA) where: Base-Base interactions energy: -338.062 where: short stacking energy: -118.796 Base-Backbone interact. energy: 0.470 local terms energy: -131.405967 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -123.170737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.170737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.170737 (E_RNA) where: Base-Base interactions energy: -45.020 where: short stacking energy: -33.294 Base-Backbone interact. energy: -0.668 local terms energy: -77.482924 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -17.869 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -127.255280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.255280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.255280 (E_RNA) where: Base-Base interactions energy: -47.645 where: short stacking energy: -27.547 Base-Backbone interact. energy: -0.599 local terms energy: -79.011635 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -563.624336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624336 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.004 local terms energy: -161.352637 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -545.619298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619298 (E_RNA) where: Base-Base interactions energy: -377.397 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.003 local terms energy: -168.592099 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.562 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: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -555.127280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.127280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.127280 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.280 local terms energy: -158.927802 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -524.311534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.311534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.311534 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -144.226 Base-Backbone interact. energy: -0.022 local terms energy: -146.471095 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -43.967 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -526.124474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.124474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.124474 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.097 local terms energy: -150.119645 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -527.723469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.723469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.723469 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.301 local terms energy: -154.740341 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -495.772226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772226 (E_RNA) where: Base-Base interactions energy: -366.890 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.740 local terms energy: -128.142182 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -464.053857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.053857 (E_RNA) where: Base-Base interactions energy: -333.990 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.223 local terms energy: -129.841024 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -42.359 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -125.809674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.809674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.809674 (E_RNA) where: Base-Base interactions energy: -38.877 where: short stacking energy: -31.581 Base-Backbone interact. energy: -0.554 local terms energy: -86.378713 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -157.878349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.878349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.878349 (E_RNA) where: Base-Base interactions energy: -70.356 where: short stacking energy: -38.665 Base-Backbone interact. energy: 0.375 local terms energy: -87.897559 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.000 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -563.048894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.048894 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.291 local terms energy: -167.991745 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -546.849679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849679 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.003 local terms energy: -168.771857 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -543.615160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.615160 (E_RNA) where: Base-Base interactions energy: -386.821 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.244 local terms energy: -156.550726 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -529.821809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.821809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821809 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.285 local terms energy: -143.934284 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -528.436710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.436710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.436710 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.128 local terms energy: -149.855835 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -16.375 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: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -515.642302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.642302 (E_RNA) where: Base-Base interactions energy: -379.758 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.013 local terms energy: -135.871250 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -479.153064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.153064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.153064 (E_RNA) where: Base-Base interactions energy: -339.633 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.069 local terms energy: -141.998564 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -487.322670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.322670 (E_RNA) where: Base-Base interactions energy: -354.631 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.597 local terms energy: -132.094246 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -133.189860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.189860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.189860 (E_RNA) where: Base-Base interactions energy: -51.442 where: short stacking energy: -30.922 Base-Backbone interact. energy: -0.886 local terms energy: -80.861884 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -121.429606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.429606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.429606 (E_RNA) where: Base-Base interactions energy: -46.157 where: short stacking energy: -43.690 Base-Backbone interact. energy: 0.175 local terms energy: -75.446878 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -558.569247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.569247 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.001 local terms energy: -162.635295 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.920 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -550.183230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.183230 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.003 local terms energy: -161.842821 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -556.629120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629120 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.003 local terms energy: -163.835966 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -537.739541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.739541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.739541 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.009 local terms energy: -152.178130 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -532.178865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.178865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.178865 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.003 local terms energy: -157.340015 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.328 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -524.165744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.165744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.165744 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.023 local terms energy: -144.355591 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -493.549518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.549518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.549518 (E_RNA) where: Base-Base interactions energy: -350.477 where: short stacking energy: -136.927 Base-Backbone interact. energy: -0.002 local terms energy: -143.069905 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -43.617 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -465.763220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.763220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.763220 (E_RNA) where: Base-Base interactions energy: -330.404 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.004 local terms energy: -135.729763 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -150.879011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.879011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.879011 (E_RNA) where: Base-Base interactions energy: -71.226 where: short stacking energy: -47.692 Base-Backbone interact. energy: -1.754 local terms energy: -77.898736 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: 2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -121.130941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.130941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.130941 (E_RNA) where: Base-Base interactions energy: -46.442 where: short stacking energy: -36.663 Base-Backbone interact. energy: -0.429 local terms energy: -74.259782 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -8.126 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -556.230211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.230211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.230211 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.060 local terms energy: -158.440639 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -537.051807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.051807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.051807 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.030 local terms energy: -147.038331 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -540.445121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.445121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445121 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.006 local terms energy: -154.350412 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -545.403363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.403363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403363 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.200 local terms energy: -155.618833 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -535.863052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.863052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.863052 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.016 local terms energy: -158.424912 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.142 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -512.169430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.169430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.169430 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.351 local terms energy: -152.671681 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -509.249128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.249128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.249128 (E_RNA) where: Base-Base interactions energy: -360.572 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.003 local terms energy: -148.673890 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.786 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: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -478.496313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496313 (E_RNA) where: Base-Base interactions energy: -353.254 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.012 local terms energy: -125.229337 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -125.123899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.123899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.123899 (E_RNA) where: Base-Base interactions energy: -50.038 where: short stacking energy: -43.401 Base-Backbone interact. energy: 1.017 local terms energy: -76.103852 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: 6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -133.248380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.248380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.248380 (E_RNA) where: Base-Base interactions energy: -50.578 where: short stacking energy: -31.029 Base-Backbone interact. energy: 0.996 local terms energy: -83.666471 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -2.423 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -568.774209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.774209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774209 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.043 local terms energy: -171.283518 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -558.303725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303725 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.001 local terms energy: -158.698896 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.150 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: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -543.546748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.546748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.546748 (E_RNA) where: Base-Base interactions energy: -386.449 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.093 local terms energy: -158.431644 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.352 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: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -535.328599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.328599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328599 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.408 local terms energy: -159.366319 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -511.315834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.315834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315834 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.183 local terms energy: -140.949725 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -523.941714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.941714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.941714 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.080 local terms energy: -142.627258 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -501.402806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.402806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.402806 (E_RNA) where: Base-Base interactions energy: -363.544 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.003 local terms energy: -137.855411 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -486.622840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.622840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.622840 (E_RNA) where: Base-Base interactions energy: -340.337 where: short stacking energy: -132.233 Base-Backbone interact. energy: -0.537 local terms energy: -145.748894 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -147.623764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.623764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.623764 (E_RNA) where: Base-Base interactions energy: -47.970 where: short stacking energy: -41.494 Base-Backbone interact. energy: 3.464 local terms energy: -103.117217 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -126.491432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.491432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.491432 (E_RNA) where: Base-Base interactions energy: -34.742 where: short stacking energy: -31.049 Base-Backbone interact. energy: -1.166 local terms energy: -90.583119 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -559.713700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713700 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.057 local terms energy: -160.845264 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -27.885 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -557.985469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.985469 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.014 local terms energy: -165.880371 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -526.731506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.731506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731506 (E_RNA) where: Base-Base interactions energy: -366.251 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.363 local terms energy: -161.170253 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.602 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: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -541.481901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.481901 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.001 local terms energy: -152.353256 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -50.264 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: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -528.571533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.571533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571533 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.118 local terms energy: -153.921119 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -513.781506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.781506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.781506 (E_RNA) where: Base-Base interactions energy: -363.240 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.008 local terms energy: -150.533342 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -480.076626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.076626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.076626 (E_RNA) where: Base-Base interactions energy: -341.139 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.299 local terms energy: -138.638054 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -488.375178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.375178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.375178 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.004 local terms energy: -123.825849 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -148.877942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.877942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.877942 (E_RNA) where: Base-Base interactions energy: -67.693 where: short stacking energy: -49.008 Base-Backbone interact. energy: 1.127 local terms energy: -82.311287 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -0.668 tors. eta vs tors. theta energy: -0.783 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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -111.740429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.740429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.740429 (E_RNA) where: Base-Base interactions energy: -31.140 where: short stacking energy: -27.497 Base-Backbone interact. energy: -0.037 local terms energy: -80.563962 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -2.693 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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -566.415943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.415943 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.001 local terms energy: -169.041996 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -557.565065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565065 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.002 local terms energy: -158.191695 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -26.750 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -530.470461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.470461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.470461 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.075 local terms energy: -151.524025 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -541.770430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.770430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.770430 (E_RNA) where: Base-Base interactions energy: -378.881 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.000 local terms energy: -162.889617 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -528.306749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.306749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306749 (E_RNA) where: Base-Base interactions energy: -379.990 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.036 local terms energy: -148.280105 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -496.326342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.326342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326342 (E_RNA) where: Base-Base interactions energy: -355.941 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.002 local terms energy: -140.382984 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -44.387 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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -509.968153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968153 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.212 local terms energy: -140.468249 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -492.884867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.884867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.884867 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.001 local terms energy: -135.165923 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -155.397904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.397904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.397904 (E_RNA) where: Base-Base interactions energy: -66.116 where: short stacking energy: -48.896 Base-Backbone interact. energy: 0.178 local terms energy: -91.032283 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -117.609535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.609535 (E_RNA) where: Base-Base interactions energy: -43.637 where: short stacking energy: -40.589 Base-Backbone interact. energy: 0.707 local terms energy: -75.493236 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: 6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -565.659715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659715 (E_RNA) where: Base-Base interactions energy: -403.453 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.004 local terms energy: -162.202262 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -554.268561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.268561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.268561 (E_RNA) where: Base-Base interactions energy: -394.649 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.000 local terms energy: -159.618821 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -537.428606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.428606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428606 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.003 local terms energy: -156.175244 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -529.366815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.366815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.366815 (E_RNA) where: Base-Base interactions energy: -382.604 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.441 local terms energy: -146.474127 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -520.410235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.410235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.410235 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -138.735 Base-Backbone interact. energy: -0.366 local terms energy: -152.116586 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.559 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: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -512.287545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.287545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287545 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.256 local terms energy: -143.379646 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -510.443889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.443889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.443889 (E_RNA) where: Base-Base interactions energy: -360.696 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.006 local terms energy: -149.741497 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -498.232910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.232910 (E_RNA) where: Base-Base interactions energy: -357.945 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.313 local terms energy: -139.975581 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -145.292874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.292874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.292874 (E_RNA) where: Base-Base interactions energy: -57.599 where: short stacking energy: -43.460 Base-Backbone interact. energy: -0.968 local terms energy: -86.725462 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -130.327256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.327256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.327256 (E_RNA) where: Base-Base interactions energy: -35.721 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.156 local terms energy: -94.680086 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -559.585599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585599 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.009 local terms energy: -163.312735 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -533.562445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.562445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.562445 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.329 local terms energy: -147.278373 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -532.253628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.253628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253628 (E_RNA) where: Base-Base interactions energy: -379.097 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.006 local terms energy: -153.150104 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -526.237013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237013 (E_RNA) where: Base-Base interactions energy: -388.050 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.002 local terms energy: -138.525212 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -533.692940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.692940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.692940 (E_RNA) where: Base-Base interactions energy: -383.238 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.002 local terms energy: -150.452957 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -504.439696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.439696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.439696 (E_RNA) where: Base-Base interactions energy: -358.857 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.059 local terms energy: -145.523659 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -515.798073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.798073 (E_RNA) where: Base-Base interactions energy: -371.244 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.723 local terms energy: -143.831506 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -499.717464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.717464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.717464 (E_RNA) where: Base-Base interactions energy: -357.066 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.130 local terms energy: -142.521048 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.144 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -140.919494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.919494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.919494 (E_RNA) where: Base-Base interactions energy: -45.658 where: short stacking energy: -35.250 Base-Backbone interact. energy: -0.596 local terms energy: -94.665583 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -14.931 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -133.123122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.123122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.123122 (E_RNA) where: Base-Base interactions energy: -59.805 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.756 local terms energy: -72.561836 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: 9.923 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: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -547.173572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173572 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.012 local terms energy: -165.682580 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.338 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -552.054080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.054080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054080 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.175 local terms energy: -158.587616 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.477 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: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -538.535087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.535087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.535087 (E_RNA) where: Base-Base interactions energy: -381.232 where: short stacking energy: -150.448 Base-Backbone interact. energy: 0.308 local terms energy: -157.610846 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -531.035183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.035183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.035183 (E_RNA) where: Base-Base interactions energy: -376.831 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.016 local terms energy: -154.188070 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -517.923874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.923874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.923874 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.005 local terms energy: -135.401735 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -499.680649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680649 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.012 local terms energy: -138.730759 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.578 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -505.733418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.733418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.733418 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.014 local terms energy: -136.810115 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -492.358799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.358799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.358799 (E_RNA) where: Base-Base interactions energy: -344.903 where: short stacking energy: -136.796 Base-Backbone interact. energy: -0.019 local terms energy: -147.841505 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -140.818696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.818696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.818696 (E_RNA) where: Base-Base interactions energy: -50.641 where: short stacking energy: -38.696 Base-Backbone interact. energy: -0.027 local terms energy: -91.898302 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -135.427255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.427255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.427255 (E_RNA) where: Base-Base interactions energy: -40.432 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.516 local terms energy: -94.478981 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -548.710124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.710124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710124 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.001 local terms energy: -154.838001 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -554.767916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767916 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.001 local terms energy: -162.320010 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -27.167 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: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -545.731555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.731555 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.015 local terms energy: -157.498878 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -529.141270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141270 (E_RNA) where: Base-Base interactions energy: -387.687 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.012 local terms energy: -141.442759 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -522.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.007174 (E_RNA) where: Base-Base interactions energy: -377.227 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.004 local terms energy: -144.776183 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -48.164 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: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -516.921965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921965 (E_RNA) where: Base-Base interactions energy: -380.463 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.001 local terms energy: -136.457878 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -479.763602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.763602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.763602 (E_RNA) where: Base-Base interactions energy: -340.620 where: short stacking energy: -128.013 Base-Backbone interact. energy: -0.858 local terms energy: -138.285976 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -40.582 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -499.567450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567450 (E_RNA) where: Base-Base interactions energy: -360.781 where: short stacking energy: -135.970 Base-Backbone interact. energy: -0.630 local terms energy: -138.156419 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -135.949853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.949853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.949853 (E_RNA) where: Base-Base interactions energy: -44.514 where: short stacking energy: -35.606 Base-Backbone interact. energy: -0.790 local terms energy: -90.645599 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -129.060764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.060764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.060764 (E_RNA) where: Base-Base interactions energy: -51.761 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.554 local terms energy: -76.746101 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: 5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -553.745062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.745062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.745062 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.003 local terms energy: -159.779496 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -557.206328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.206328 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.157 local terms energy: -150.574411 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.098 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -532.927860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.927860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.927860 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.009 local terms energy: -155.909346 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -517.792815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.792815 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.137 local terms energy: -146.531890 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -528.078163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.078163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078163 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.001 local terms energy: -150.247231 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.434 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -515.673121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.673121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.673121 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.557 local terms energy: -142.792359 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -42.046 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -503.454746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.454746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454746 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.179 local terms energy: -148.331495 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -480.912767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.912767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.912767 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -128.010 Base-Backbone interact. energy: -0.149 local terms energy: -134.491005 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -130.982701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.982701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.982701 (E_RNA) where: Base-Base interactions energy: -51.245 where: short stacking energy: -23.707 Base-Backbone interact. energy: -1.360 local terms energy: -80.439354 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: 5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -129.265389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.265389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.265389 (E_RNA) where: Base-Base interactions energy: -43.867 where: short stacking energy: -40.076 Base-Backbone interact. energy: -0.162 local terms energy: -85.236738 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -565.109128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.109128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109128 (E_RNA) where: Base-Base interactions energy: -405.359 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.001 local terms energy: -160.789063 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -566.048190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048190 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.244 local terms energy: -163.204541 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.988 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: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -541.698555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.698555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.698555 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.991 local terms energy: -152.057233 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.189 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -526.026124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.026124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.026124 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.245 local terms energy: -145.453290 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.102 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: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -517.994056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994056 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.016 local terms energy: -150.083595 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -21.434 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -512.193524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193524 (E_RNA) where: Base-Base interactions energy: -367.022 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.007 local terms energy: -145.164792 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -518.229965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.229965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229965 (E_RNA) where: Base-Base interactions energy: -367.425 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.001 local terms energy: -150.803455 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -492.282593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.282593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.282593 (E_RNA) where: Base-Base interactions energy: -353.896 where: short stacking energy: -134.076 Base-Backbone interact. energy: -0.018 local terms energy: -139.282145 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -174.019091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.019091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.019091 (E_RNA) where: Base-Base interactions energy: -94.995 where: short stacking energy: -48.895 Base-Backbone interact. energy: -0.283 local terms energy: -80.349810 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -120.933947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.933947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.933947 (E_RNA) where: Base-Base interactions energy: -47.193 where: short stacking energy: -44.526 Base-Backbone interact. energy: 2.002 local terms energy: -75.743423 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -556.031034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.031034 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.002 local terms energy: -168.706232 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.981 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: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -551.183888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183888 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.002 local terms energy: -154.823094 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -536.996401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.996401 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.878 local terms energy: -150.771020 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -538.242325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.242325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242325 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.244 local terms energy: -151.284892 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -532.711723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711723 (E_RNA) where: Base-Base interactions energy: -378.041 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.082 local terms energy: -154.589319 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.959 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -503.523071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.523071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523071 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -131.562 Base-Backbone interact. energy: -0.001 local terms energy: -136.865515 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -520.460815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.460815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.460815 (E_RNA) where: Base-Base interactions energy: -374.148 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.106 local terms energy: -146.206239 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -479.427940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.427940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.427940 (E_RNA) where: Base-Base interactions energy: -352.250 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.204 local terms energy: -126.973455 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -43.613 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: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -127.052917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.052917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.052917 (E_RNA) where: Base-Base interactions energy: -47.373 where: short stacking energy: -38.653 Base-Backbone interact. energy: -1.771 local terms energy: -77.909017 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -128.002007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.002007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.002007 (E_RNA) where: Base-Base interactions energy: -49.348 where: short stacking energy: -38.334 Base-Backbone interact. energy: 0.140 local terms energy: -79.491747 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: 6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -554.139571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.139571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.139571 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.414 local terms energy: -162.432263 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -25.302 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: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -554.203256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.203256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.203256 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.212 local terms energy: -157.784398 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -26.101 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -528.635219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.635219 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.003 local terms energy: -147.154715 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -538.394548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.394548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.394548 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -136.747 Base-Backbone interact. energy: -0.301 local terms energy: -164.358418 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.258 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -515.634993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.634993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.634993 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.009 local terms energy: -144.485957 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -518.101570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.101570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.101570 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.007 local terms energy: -136.779312 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -499.013794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.013794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.013794 (E_RNA) where: Base-Base interactions energy: -364.929 where: short stacking energy: -136.964 Base-Backbone interact. energy: 0.211 local terms energy: -134.295392 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -41.326 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -482.413189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.413189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.413189 (E_RNA) where: Base-Base interactions energy: -348.327 where: short stacking energy: -132.939 Base-Backbone interact. energy: 1.091 local terms energy: -135.177556 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -40.343 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -133.078430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.078430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.078430 (E_RNA) where: Base-Base interactions energy: -59.528 where: short stacking energy: -36.717 Base-Backbone interact. energy: 0.124 local terms energy: -74.401931 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -132.102111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.102111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.102111 (E_RNA) where: Base-Base interactions energy: -53.465 where: short stacking energy: -26.019 Base-Backbone interact. energy: 1.120 local terms energy: -79.756694 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: 6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -560.699378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699378 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.004 local terms energy: -163.818664 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -26.333 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -557.974343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974343 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.001 local terms energy: -159.688993 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -27.274 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -540.586818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.586818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586818 (E_RNA) where: Base-Base interactions energy: -388.355 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.045 local terms energy: -152.186771 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -530.557987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557987 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.016 local terms energy: -158.643987 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -19.653 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -526.834958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.834958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.834958 (E_RNA) where: Base-Base interactions energy: -379.295 where: short stacking energy: -148.947 Base-Backbone interact. energy: 1.454 local terms energy: -148.993955 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.624 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -528.748289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748289 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.001 local terms energy: -149.064431 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -478.496467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496467 (E_RNA) where: Base-Base interactions energy: -331.496 where: short stacking energy: -132.087 Base-Backbone interact. energy: 0.888 local terms energy: -147.888075 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -463.408469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408469 (E_RNA) where: Base-Base interactions energy: -328.952 where: short stacking energy: -122.252 Base-Backbone interact. energy: -0.098 local terms energy: -134.357925 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -120.812439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.812439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.812439 (E_RNA) where: Base-Base interactions energy: -38.337 where: short stacking energy: -34.729 Base-Backbone interact. energy: -0.866 local terms energy: -81.608932 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: 3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -124.517259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.517259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.517259 (E_RNA) where: Base-Base interactions energy: -39.074 where: short stacking energy: -30.454 Base-Backbone interact. energy: -1.510 local terms energy: -83.933618 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: 6.296 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: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -551.381266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.381266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.381266 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -153.840 Base-Backbone interact. energy: 0.631 local terms energy: -165.748753 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.147 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: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -541.496271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.496271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496271 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.154 local terms energy: -148.467310 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -537.791158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791158 (E_RNA) where: Base-Base interactions energy: -373.542 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.003 local terms energy: -164.246138 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -535.526410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.526410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.526410 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.376768 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -530.886595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.886595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886595 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.001 local terms energy: -148.096762 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -505.828832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.828832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.828832 (E_RNA) where: Base-Base interactions energy: -363.612 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.088 local terms energy: -142.128120 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -514.931133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.931133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.931133 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.100 local terms energy: -151.578668 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -489.709393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.709393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.709393 (E_RNA) where: Base-Base interactions energy: -359.780 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.012 local terms energy: -129.917905 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.085 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -138.938387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.938387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.938387 (E_RNA) where: Base-Base interactions energy: -66.091 where: short stacking energy: -42.931 Base-Backbone interact. energy: 0.496 local terms energy: -73.343758 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -128.362744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.362744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.362744 (E_RNA) where: Base-Base interactions energy: -49.620 where: short stacking energy: -15.249 Base-Backbone interact. energy: -1.133 local terms energy: -77.609572 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: 14.717 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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -558.074168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.074168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074168 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.016 local terms energy: -161.611013 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -22.552 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -549.464114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.464114 (E_RNA) where: Base-Base interactions energy: -390.613 where: short stacking energy: -151.530 Base-Backbone interact. energy: 0.088 local terms energy: -158.938688 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -550.048992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.048992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.048992 (E_RNA) where: Base-Base interactions energy: -388.961 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.003 local terms energy: -161.084147 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -533.540086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.540086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.540086 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.241 local terms energy: -158.451583 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -517.436128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436128 (E_RNA) where: Base-Base interactions energy: -375.294 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.027 local terms energy: -142.292566 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -520.764997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.764997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764997 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.154 local terms energy: -146.335185 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -490.955623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.955623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.955623 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.011 local terms energy: -135.213737 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -428.585180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.585180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.585180 (E_RNA) where: Base-Base interactions energy: -303.574 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.113 local terms energy: -124.898496 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -32.018 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -135.610187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.610187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.610187 (E_RNA) where: Base-Base interactions energy: -59.862 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.857 local terms energy: -74.891300 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -123.621245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.621245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.621245 (E_RNA) where: Base-Base interactions energy: -50.408 where: short stacking energy: -34.632 Base-Backbone interact. energy: -0.992 local terms energy: -72.221100 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -551.398342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398342 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.002 local terms energy: -158.515604 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.503 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: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -566.258799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.258799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.258799 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.123 local terms energy: -160.123872 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -25.963 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -545.177835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177835 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.198 local terms energy: -163.432127 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.580 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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -531.770727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.770727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770727 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.001 local terms energy: -142.755550 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -25.492 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: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -521.581998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.581998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.581998 (E_RNA) where: Base-Base interactions energy: -385.569 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.113 local terms energy: -135.900520 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.659 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -494.147856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.147856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.147856 (E_RNA) where: Base-Base interactions energy: -358.087 where: short stacking energy: -134.267 Base-Backbone interact. energy: -0.026 local terms energy: -136.603806 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -510.652631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.652631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.652631 (E_RNA) where: Base-Base interactions energy: -362.105 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.004 local terms energy: -148.543789 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.591 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: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -423.079571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.079571 (E_RNA) where: Base-Base interactions energy: -288.328 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.537 local terms energy: -134.214781 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.549 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -152.926358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.926358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.926358 (E_RNA) where: Base-Base interactions energy: -70.076 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.100 local terms energy: -82.750109 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -3.170 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -120.696286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.696286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.696286 (E_RNA) where: Base-Base interactions energy: -43.836 where: short stacking energy: -38.529 Base-Backbone interact. energy: -0.706 local terms energy: -76.154246 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -561.014626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014626 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.011 local terms energy: -162.901234 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -544.980226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.980226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.980226 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.002 local terms energy: -148.343030 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -548.947566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.947566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947566 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.075 local terms energy: -156.847366 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -531.825450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.825450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825450 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -152.710 Base-Backbone interact. energy: 0.193 local terms energy: -142.693365 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -517.668585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.668585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668585 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.002 local terms energy: -147.740064 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -502.162457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.162457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.162457 (E_RNA) where: Base-Base interactions energy: -359.602 where: short stacking energy: -135.271 Base-Backbone interact. energy: -0.003 local terms energy: -143.646860 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -505.500427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.500427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.500427 (E_RNA) where: Base-Base interactions energy: -362.997 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.005 local terms energy: -142.498125 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -407.640105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.640105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.640105 (E_RNA) where: Base-Base interactions energy: -291.940 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.847 local terms energy: -114.852964 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -138.527586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.527586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.527586 (E_RNA) where: Base-Base interactions energy: -44.848 where: short stacking energy: -39.291 Base-Backbone interact. energy: -0.635 local terms energy: -93.044015 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -21.351 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -118.269416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.269416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.269416 (E_RNA) where: Base-Base interactions energy: -43.354 where: short stacking energy: -33.003 Base-Backbone interact. energy: 0.741 local terms energy: -75.656501 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: 7.926 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -560.978325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978325 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.217 local terms energy: -164.611844 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -551.489763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.489763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.489763 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.003 local terms energy: -163.628098 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.888 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: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -547.881466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.881466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.881466 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.007 local terms energy: -161.468554 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -523.294861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.294861 (E_RNA) where: Base-Base interactions energy: -379.596 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.007 local terms energy: -145.136741 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -520.414078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.414078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.414078 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.104 local terms energy: -142.590189 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -512.554527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.554527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554527 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.001 local terms energy: -133.036058 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -480.541269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.541269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.541269 (E_RNA) where: Base-Base interactions energy: -335.895 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.137 local terms energy: -144.509284 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -426.028256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.028256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.028256 (E_RNA) where: Base-Base interactions energy: -301.762 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.289 local terms energy: -123.977823 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -36.969 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: 181 Temperature: 1.300000 Total energy: -156.404957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.404957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.404957 (E_RNA) where: Base-Base interactions energy: -80.499 where: short stacking energy: -42.291 Base-Backbone interact. energy: 0.619 local terms energy: -76.524949 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: 3.582 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -123.192276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.192276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.192276 (E_RNA) where: Base-Base interactions energy: -36.874 where: short stacking energy: -35.887 Base-Backbone interact. energy: 1.045 local terms energy: -88.561288 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: 7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -552.556077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556077 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.632 local terms energy: -160.078584 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -556.150757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150757 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.023 local terms energy: -163.658654 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.940 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: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -543.327039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327039 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.002 local terms energy: -160.881294 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -526.426711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.426711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.426711 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.111 local terms energy: -152.836250 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -534.142001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.142001 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.045 local terms energy: -152.158933 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -43.908 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -517.985613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.985613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.985613 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.114 local terms energy: -145.678601 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -433.958931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.958931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.958931 (E_RNA) where: Base-Base interactions energy: -310.638 where: short stacking energy: -123.097 Base-Backbone interact. energy: -0.219 local terms energy: -123.101848 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -453.692461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.692461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.692461 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -126.184 Base-Backbone interact. energy: 0.407 local terms energy: -132.313190 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -134.710129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.710129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.710129 (E_RNA) where: Base-Base interactions energy: -44.890 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.340 local terms energy: -89.480236 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -130.808060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.808060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.808060 (E_RNA) where: Base-Base interactions energy: -60.630 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.661 local terms energy: -69.517285 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -6.958 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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -552.077495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.077495 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.003 local terms energy: -167.770497 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -28.111 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: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -545.229506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.229506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.229506 (E_RNA) where: Base-Base interactions energy: -396.277 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.015 local terms energy: -148.937602 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -24.030 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: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -541.330641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.330641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.330641 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.003 local terms energy: -152.294891 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.374 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: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -519.286141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.286141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.286141 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -137.365 Base-Backbone interact. energy: -0.081 local terms energy: -149.238891 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -525.218571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.218571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218571 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.223 local terms energy: -151.765510 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -513.528774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.528774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.528774 (E_RNA) where: Base-Base interactions energy: -371.937 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.005 local terms energy: -141.585977 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -458.854897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.854897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.854897 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.019 local terms energy: -120.548082 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -424.769351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.769351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.769351 (E_RNA) where: Base-Base interactions energy: -303.483 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.199 local terms energy: -121.087630 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -137.232614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.232614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.232614 (E_RNA) where: Base-Base interactions energy: -52.558 where: short stacking energy: -44.294 Base-Backbone interact. energy: 2.942 local terms energy: -87.617410 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -124.281283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.281283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281283 (E_RNA) where: Base-Base interactions energy: -35.414 where: short stacking energy: -32.511 Base-Backbone interact. energy: 0.230 local terms energy: -89.097565 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -568.682495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.682495 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.001 local terms energy: -167.655430 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -548.583082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.583082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583082 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.158 local terms energy: -155.984149 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -47.140 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: 184 Temperature: 1.000000 Total energy: -518.798712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.798712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.798712 (E_RNA) where: Base-Base interactions energy: -380.089 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.014 local terms energy: -138.695170 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -537.405517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405517 (E_RNA) where: Base-Base interactions energy: -383.190 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.002 local terms energy: -156.187074 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -513.782718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.782718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782718 (E_RNA) where: Base-Base interactions energy: -363.352 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.010 local terms energy: -150.826833 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -517.704820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.704820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.704820 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.008 local terms energy: -142.553892 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -457.377111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.377111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.377111 (E_RNA) where: Base-Base interactions energy: -324.793 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.012 local terms energy: -132.571433 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -415.408159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.408159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.408159 (E_RNA) where: Base-Base interactions energy: -285.702 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.155 local terms energy: -129.551287 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -137.536131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.536131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.536131 (E_RNA) where: Base-Base interactions energy: -52.952 where: short stacking energy: -24.035 Base-Backbone interact. energy: -1.338 local terms energy: -83.246417 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: 2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -128.817038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.817038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.817038 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.643 local terms energy: -75.533397 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -556.485897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.485897 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.019 local terms energy: -158.790803 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -552.141713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141713 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.011 local terms energy: -153.709495 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -528.358705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.358705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358705 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.186 local terms energy: -134.921844 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.202 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -544.891612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.891612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.891612 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.042 local terms energy: -159.799611 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -50.846 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: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -518.691300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.691300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691300 (E_RNA) where: Base-Base interactions energy: -369.823 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.009 local terms energy: -148.858931 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -517.759243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.759243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.759243 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.008 local terms energy: -148.514537 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.963 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -482.019180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.019180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.019180 (E_RNA) where: Base-Base interactions energy: -339.359 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.243 local terms energy: -142.433292 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -436.588489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.588489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.588489 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.725 local terms energy: -126.988699 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -32.362 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -141.322991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.322991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.322991 (E_RNA) where: Base-Base interactions energy: -49.273 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.343 local terms energy: -91.707557 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -129.110651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.110651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.110651 (E_RNA) where: Base-Base interactions energy: -52.143 where: short stacking energy: -33.096 Base-Backbone interact. energy: -0.264 local terms energy: -76.703675 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -555.540763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.540763 (E_RNA) where: Base-Base interactions energy: -397.680 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.007 local terms energy: -157.853368 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -24.391 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -545.698095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.698095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.698095 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.003 local terms energy: -159.153521 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -540.565786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565786 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.002 local terms energy: -152.473062 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -46.240 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: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -517.489297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489297 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.015 local terms energy: -128.102642 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -512.387918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.387918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.387918 (E_RNA) where: Base-Base interactions energy: -362.709 where: short stacking energy: -139.357 Base-Backbone interact. energy: 0.397 local terms energy: -150.076318 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -516.208615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.208615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.208615 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.013 local terms energy: -150.319360 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -46.908 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -491.447672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.447672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.447672 (E_RNA) where: Base-Base interactions energy: -354.320 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.023 local terms energy: -137.469542 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -441.363464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.363464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.363464 (E_RNA) where: Base-Base interactions energy: -311.567 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.088 local terms energy: -129.709063 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -42.289 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -151.855248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.855248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.855248 (E_RNA) where: Base-Base interactions energy: -67.361 where: short stacking energy: -32.860 Base-Backbone interact. energy: -0.566 local terms energy: -84.683121 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -141.348910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.348910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.348910 (E_RNA) where: Base-Base interactions energy: -52.694 where: short stacking energy: -49.129 Base-Backbone interact. energy: -1.128 local terms energy: -87.527182 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -8.730 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -556.107648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.107648 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.001 local terms energy: -157.747526 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.118 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -553.266829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.266829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.266829 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.003 local terms energy: -162.326330 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.357 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -556.750435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.750435 (E_RNA) where: Base-Base interactions energy: -396.015 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.004 local terms energy: -161.216793 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -22.952 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: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -540.927562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.927562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.927562 (E_RNA) where: Base-Base interactions energy: -384.048 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.008 local terms energy: -156.871407 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -504.645651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.645651 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.107 local terms energy: -131.928792 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -519.381571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.381571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.381571 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.425 local terms energy: -154.290862 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.375 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -490.359188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.359188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.359188 (E_RNA) where: Base-Base interactions energy: -354.469 where: short stacking energy: -131.464 Base-Backbone interact. energy: -0.282 local terms energy: -135.608085 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.021 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -408.460124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.460124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.460124 (E_RNA) where: Base-Base interactions energy: -304.810 where: short stacking energy: -111.842 Base-Backbone interact. energy: -0.902 local terms energy: -102.748551 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -147.028348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.028348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.028348 (E_RNA) where: Base-Base interactions energy: -63.035 where: short stacking energy: -50.653 Base-Backbone interact. energy: 0.061 local terms energy: -84.054220 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -114.384723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.384723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.384723 (E_RNA) where: Base-Base interactions energy: -27.989 where: short stacking energy: -21.287 Base-Backbone interact. energy: -0.522 local terms energy: -85.873702 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -18.695 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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -548.495826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.495826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.495826 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.017 local terms energy: -155.089158 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -560.473197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.473197 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.007 local terms energy: -162.638375 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.296 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: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -547.337906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.337906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.337906 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.007 local terms energy: -157.376366 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.081 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -538.622880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.622880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622880 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -142.938 Base-Backbone interact. energy: -0.391 local terms energy: -158.342435 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -530.570388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.570388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.570388 (E_RNA) where: Base-Base interactions energy: -376.527 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.312 local terms energy: -154.598507 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -495.332173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.332173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332173 (E_RNA) where: Base-Base interactions energy: -358.961 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.028 local terms energy: -136.343435 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -39.508 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -427.043170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.043170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.043170 (E_RNA) where: Base-Base interactions energy: -308.237 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.192 local terms energy: -118.614365 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -33.944 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -472.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707628 (E_RNA) where: Base-Base interactions energy: -328.372 where: short stacking energy: -128.757 Base-Backbone interact. energy: -0.002 local terms energy: -144.844918 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -140.221535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.221535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.221535 (E_RNA) where: Base-Base interactions energy: -43.584 where: short stacking energy: -35.370 Base-Backbone interact. energy: -1.172 local terms energy: -95.465741 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: 5.373 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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -135.350903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.350903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.350903 (E_RNA) where: Base-Base interactions energy: -51.917 where: short stacking energy: -34.511 Base-Backbone interact. energy: -0.542 local terms energy: -83.219318 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -557.437508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.437508 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.239 local terms energy: -162.661620 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -46.588 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -565.593020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593020 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.001 local terms energy: -159.548751 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -26.016 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -543.421543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421543 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.007 local terms energy: -158.040095 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -541.232064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.232064 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.084 local terms energy: -158.809828 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -518.643392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.643392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.643392 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.105 local terms energy: -132.421818 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -507.528949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.528949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.528949 (E_RNA) where: Base-Base interactions energy: -362.051 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.060 local terms energy: -145.417419 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -428.485349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.485349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.485349 (E_RNA) where: Base-Base interactions energy: -296.942 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.964 local terms energy: -130.579183 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.606 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -449.284323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.284323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.284323 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.441 local terms energy: -135.437660 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -145.698229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.698229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.698229 (E_RNA) where: Base-Base interactions energy: -59.294 where: short stacking energy: -47.159 Base-Backbone interact. energy: -0.629 local terms energy: -86.907268 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -14.507 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: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -142.822651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.822651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.822651 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -28.633 Base-Backbone interact. energy: -0.493 local terms energy: -90.869487 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -556.066486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.066486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066486 (E_RNA) where: Base-Base interactions energy: -392.476 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.006 local terms energy: -163.583972 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -547.245423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.245423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245423 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.053 local terms energy: -148.573382 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.687 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -537.163783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.163783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163783 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.131 local terms energy: -150.773786 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -539.640366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640366 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.002 local terms energy: -152.328702 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -532.130565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.130565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.130565 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.060 local terms energy: -157.398323 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -489.409131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.409131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409131 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.038 local terms energy: -143.754709 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -41.077 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -463.516469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.516469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.516469 (E_RNA) where: Base-Base interactions energy: -323.608 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.062 local terms energy: -139.845676 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -393.972275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.972275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.972275 (E_RNA) where: Base-Base interactions energy: -289.551 where: short stacking energy: -109.817 Base-Backbone interact. energy: -0.500 local terms energy: -103.921640 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -24.497 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -128.414278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.414278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.414278 (E_RNA) where: Base-Base interactions energy: -40.174 where: short stacking energy: -30.492 Base-Backbone interact. energy: 0.118 local terms energy: -88.895315 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -134.069280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.069280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.069280 (E_RNA) where: Base-Base interactions energy: -43.617 where: short stacking energy: -29.146 Base-Backbone interact. energy: -1.361 local terms energy: -89.149758 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -559.781374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.781374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781374 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.003 local terms energy: -154.748017 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -549.680209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.680209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680209 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.002 local terms energy: -156.776288 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -547.902895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.902895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.902895 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.018 local terms energy: -152.011847 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -530.602488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602488 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.112 local terms energy: -157.613339 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -516.593634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.593634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.593634 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.029 local terms energy: -139.323227 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -486.541644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.541644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.541644 (E_RNA) where: Base-Base interactions energy: -357.302 where: short stacking energy: -140.221 Base-Backbone interact. energy: 0.710 local terms energy: -129.948943 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -454.817225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.817225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.817225 (E_RNA) where: Base-Base interactions energy: -318.182 where: short stacking energy: -129.705 Base-Backbone interact. energy: 2.445 local terms energy: -139.080422 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -429.243825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.243825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.243825 (E_RNA) where: Base-Base interactions energy: -307.641 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.346 local terms energy: -121.256498 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -134.282103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.282103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.282103 (E_RNA) where: Base-Base interactions energy: -48.758 where: short stacking energy: -35.532 Base-Backbone interact. energy: 1.374 local terms energy: -86.898476 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.631 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -161.098217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.098217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.098217 (E_RNA) where: Base-Base interactions energy: -64.140 where: short stacking energy: -43.190 Base-Backbone interact. energy: -0.759 local terms energy: -96.199397 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -554.042953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042953 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.245 local terms energy: -162.168699 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -552.800207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800207 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.002 local terms energy: -162.707061 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.144 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -552.395275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395275 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.005 local terms energy: -162.445673 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.629 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -539.285860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.285860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285860 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.021 local terms energy: -156.361522 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -500.769935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.769935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.769935 (E_RNA) where: Base-Base interactions energy: -365.686 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.359 local terms energy: -134.725203 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -512.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.323470 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.002 local terms energy: -144.132086 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -472.833294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.833294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.833294 (E_RNA) where: Base-Base interactions energy: -340.668 where: short stacking energy: -131.427 Base-Backbone interact. energy: 1.548 local terms energy: -133.712847 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -420.597409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.597409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.597409 (E_RNA) where: Base-Base interactions energy: -297.238 where: short stacking energy: -111.683 Base-Backbone interact. energy: -0.257 local terms energy: -123.102339 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -127.363086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.363086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.363086 (E_RNA) where: Base-Base interactions energy: -48.680 where: short stacking energy: -36.840 Base-Backbone interact. energy: -1.202 local terms energy: -77.480434 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -135.036508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.036508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.036508 (E_RNA) where: Base-Base interactions energy: -46.289 where: short stacking energy: -41.846 Base-Backbone interact. energy: 1.331 local terms energy: -90.079462 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -554.172806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.172806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.172806 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.002 local terms energy: -164.259814 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -549.537918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.537918 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.002 local terms energy: -149.071603 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.394 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -546.824119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.824119 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.015 local terms energy: -158.114116 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.161 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: 193 Temperature: 1.050000 Total energy: -526.012253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.012253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012253 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.220 local terms energy: -140.799593 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -497.627342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.627342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.627342 (E_RNA) where: Base-Base interactions energy: -358.555 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.054 local terms energy: -139.018555 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -43.659 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -496.620557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.620557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620557 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.105 local terms energy: -140.382398 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -502.973933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.973933 (E_RNA) where: Base-Base interactions energy: -363.479 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.083 local terms energy: -140.246615 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -415.000318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.000318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.000318 (E_RNA) where: Base-Base interactions energy: -297.930 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.101 local terms energy: -116.969633 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -157.935512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.935512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.935512 (E_RNA) where: Base-Base interactions energy: -70.791 where: short stacking energy: -49.583 Base-Backbone interact. energy: 0.434 local terms energy: -87.578743 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -128.975115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.975115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.975115 (E_RNA) where: Base-Base interactions energy: -48.175 where: short stacking energy: -40.731 Base-Backbone interact. energy: -1.054 local terms energy: -79.745789 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -560.466594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466594 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.301 local terms energy: -167.182570 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -556.497076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497076 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.001 local terms energy: -168.618983 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -545.963505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.963505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.963505 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.003 local terms energy: -151.877667 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -25.447 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: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -536.050975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.050975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050975 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.006 local terms energy: -163.215506 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.890 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: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -517.139127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.139127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139127 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.018 local terms energy: -142.255625 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.885 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: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -493.378356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.378356 (E_RNA) where: Base-Base interactions energy: -350.836 where: short stacking energy: -133.374 Base-Backbone interact. energy: -0.075 local terms energy: -142.467737 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -39.701 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -510.976137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.976137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.976137 (E_RNA) where: Base-Base interactions energy: -363.051 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.012 local terms energy: -147.912723 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -48.794 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -415.011554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.011554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.011554 (E_RNA) where: Base-Base interactions energy: -297.604 where: short stacking energy: -114.973 Base-Backbone interact. energy: 0.022 local terms energy: -117.429822 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -138.666990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.666990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.666990 (E_RNA) where: Base-Base interactions energy: -62.481 where: short stacking energy: -35.271 Base-Backbone interact. energy: -0.765 local terms energy: -75.834246 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: 5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -125.744411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.744411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.744411 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -39.343 Base-Backbone interact. energy: -0.514 local terms energy: -76.597213 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: 2.903 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: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -561.039241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039241 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.156 local terms energy: -165.398574 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -51.111 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -552.372694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372694 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.576 local terms energy: -156.295987 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -538.701073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.701073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701073 (E_RNA) where: Base-Base interactions energy: -385.479 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.004 local terms energy: -153.218461 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -28.917 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -548.054253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054253 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.020 local terms energy: -157.658816 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -511.130258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.130258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.130258 (E_RNA) where: Base-Base interactions energy: -372.720 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.163 local terms energy: -138.473470 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.853 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: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -520.581376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.581376 (E_RNA) where: Base-Base interactions energy: -377.035 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.289 local terms energy: -143.257378 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -469.951084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.951084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.951084 (E_RNA) where: Base-Base interactions energy: -331.567 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.600 local terms energy: -138.527618 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -433.046464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.046464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.046464 (E_RNA) where: Base-Base interactions energy: -307.611 where: short stacking energy: -115.871 Base-Backbone interact. energy: 0.232 local terms energy: -125.667202 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -29.135 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: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -127.637949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.637949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.637949 (E_RNA) where: Base-Base interactions energy: -41.940 where: short stacking energy: -34.057 Base-Backbone interact. energy: -1.077 local terms energy: -84.620761 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: 4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -137.538590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.538590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.538590 (E_RNA) where: Base-Base interactions energy: -61.540 where: short stacking energy: -44.290 Base-Backbone interact. energy: -0.433 local terms energy: -75.565433 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -6.602 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -558.095639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.095639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095639 (E_RNA) where: Base-Base interactions energy: -392.125 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.000 local terms energy: -165.970510 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -544.312044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.312044 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.104 local terms energy: -155.425773 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -46.318 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -553.519903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.519903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519903 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.006 local terms energy: -166.192347 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.071 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -543.059157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059157 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.024 local terms energy: -150.405478 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -520.970914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.970914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.970914 (E_RNA) where: Base-Base interactions energy: -367.882 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.267 local terms energy: -152.822602 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -505.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.882660 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -137.260 Base-Backbone interact. energy: -0.066 local terms energy: -142.909282 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -465.270736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.270736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.270736 (E_RNA) where: Base-Base interactions energy: -324.369 where: short stacking energy: -121.568 Base-Backbone interact. energy: 0.099 local terms energy: -141.001106 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -411.164749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.164749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.164749 (E_RNA) where: Base-Base interactions energy: -291.383 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.097 local terms energy: -119.685268 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -150.532719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.532719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.532719 (E_RNA) where: Base-Base interactions energy: -68.222 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.567 local terms energy: -81.742988 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -136.584004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.584004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.584004 (E_RNA) where: Base-Base interactions energy: -60.698 where: short stacking energy: -46.693 Base-Backbone interact. energy: -0.432 local terms energy: -78.750686 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -562.247593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247593 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.082 local terms energy: -165.734831 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -540.793468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793468 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.043 local terms energy: -159.604227 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -541.622557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622557 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.005 local terms energy: -153.169329 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -23.249 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -520.673154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.673154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.673154 (E_RNA) where: Base-Base interactions energy: -372.837 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.086 local terms energy: -147.749878 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.920 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -523.253925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.253925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.253925 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.001 local terms energy: -145.820852 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.705 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: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -512.486895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.486895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486895 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.028 local terms energy: -144.413247 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -457.959551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.959551 (E_RNA) where: Base-Base interactions energy: -328.973 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.409 local terms energy: -129.431678 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -421.591489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.591489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.591489 (E_RNA) where: Base-Base interactions energy: -300.413 where: short stacking energy: -118.550 Base-Backbone interact. energy: 0.131 local terms energy: -121.309231 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -133.868822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.868822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.868822 (E_RNA) where: Base-Base interactions energy: -48.598 where: short stacking energy: -39.247 Base-Backbone interact. energy: -0.012 local terms energy: -85.258564 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: 2.907 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -114.747752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.747752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.747752 (E_RNA) where: Base-Base interactions energy: -40.604 where: short stacking energy: -37.705 Base-Backbone interact. energy: 0.097 local terms energy: -74.240593 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -0.944 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -559.191588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191588 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.013 local terms energy: -157.399977 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -52.534 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -561.415549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.415549 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.005 local terms energy: -162.086614 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -556.437963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437963 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.005 local terms energy: -154.747007 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -537.638668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.638668 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.004 local terms energy: -160.975817 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -500.722871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.722871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.722871 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.227 local terms energy: -133.505339 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -528.801196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.801196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.801196 (E_RNA) where: Base-Base interactions energy: -383.859 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.000 local terms energy: -145.084225 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.197 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: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -482.746828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.746828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.746828 (E_RNA) where: Base-Base interactions energy: -347.675 where: short stacking energy: -135.342 Base-Backbone interact. energy: 1.610 local terms energy: -136.681801 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -425.702440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.702440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.702440 (E_RNA) where: Base-Base interactions energy: -305.995 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.220 local terms energy: -119.487152 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -137.516059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.516059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.516059 (E_RNA) where: Base-Base interactions energy: -57.729 where: short stacking energy: -56.816 Base-Backbone interact. energy: 1.959 local terms energy: -81.746472 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -10.674 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: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -128.361194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.361194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.361194 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -27.065 Base-Backbone interact. energy: -1.012 local terms energy: -85.878405 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: 9.151 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -565.496938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.496938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496938 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.000 local terms energy: -167.041041 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -545.406240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.406240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406240 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.001 local terms energy: -159.801454 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -27.462 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: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -536.917667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917667 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.001 local terms energy: -146.372405 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -46.045 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -541.489900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489900 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.001 local terms energy: -162.422270 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.263 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -510.767130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.767130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.767130 (E_RNA) where: Base-Base interactions energy: -365.060 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.426 local terms energy: -145.281377 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -509.786177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.786177 (E_RNA) where: Base-Base interactions energy: -367.670 where: short stacking energy: -141.655 Base-Backbone interact. energy: -0.014 local terms energy: -142.101319 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -466.377904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.377904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.377904 (E_RNA) where: Base-Base interactions energy: -329.318 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.027 local terms energy: -137.033053 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -37.279 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -418.927019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.927019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.927019 (E_RNA) where: Base-Base interactions energy: -314.871 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.042 local terms energy: -104.013829 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -34.368 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -124.630155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.630155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.630155 (E_RNA) where: Base-Base interactions energy: -55.111 where: short stacking energy: -46.635 Base-Backbone interact. energy: 0.066 local terms energy: -69.585058 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -125.131367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.131367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.131367 (E_RNA) where: Base-Base interactions energy: -43.328 where: short stacking energy: -36.428 Base-Backbone interact. energy: -0.448 local terms energy: -81.355223 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -558.571650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.571650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571650 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.123 local terms energy: -159.760757 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -554.896072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.896072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896072 (E_RNA) where: Base-Base interactions energy: -387.667 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.000 local terms energy: -167.258918 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.964 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: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -552.892735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.892735 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.001 local terms energy: -151.497902 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.505 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -543.732090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732090 (E_RNA) where: Base-Base interactions energy: -390.615 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.044 local terms energy: -153.073205 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.724 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -528.100475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.100475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.100475 (E_RNA) where: Base-Base interactions energy: -373.885 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.092 local terms energy: -155.182452 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -510.097453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.097453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.097453 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.350 local terms energy: -136.024724 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -401.004094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.004094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.004094 (E_RNA) where: Base-Base interactions energy: -294.381 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.323 local terms energy: -106.300348 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -24.501 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -437.076499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.076499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.076499 (E_RNA) where: Base-Base interactions energy: -313.551 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.099 local terms energy: -123.425984 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -129.608204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.608204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.608204 (E_RNA) where: Base-Base interactions energy: -38.075 where: short stacking energy: -22.494 Base-Backbone interact. energy: -0.189 local terms energy: -91.344239 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: 1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -123.922608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.922608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.922608 (E_RNA) where: Base-Base interactions energy: -41.146 where: short stacking energy: -41.546 Base-Backbone interact. energy: -1.080 local terms energy: -83.047131 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -559.680422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680422 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.053 local terms energy: -161.702484 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.956 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -549.605187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.605187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605187 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.000 local terms energy: -163.152649 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -557.432465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.432465 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.000 local terms energy: -165.505558 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -24.088 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -537.428907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.428907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428907 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.001 local terms energy: -160.091254 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -47.700 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: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -521.666776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.666776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.666776 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.106 local terms energy: -150.894360 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.283 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -509.646105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.646105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.646105 (E_RNA) where: Base-Base interactions energy: -364.826 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.025 local terms energy: -145.525760 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -437.094935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.094935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.094935 (E_RNA) where: Base-Base interactions energy: -326.439 where: short stacking energy: -130.002 Base-Backbone interact. energy: 0.787 local terms energy: -111.442314 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -38.655 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -431.254846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.254846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.254846 (E_RNA) where: Base-Base interactions energy: -304.617 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.722 local terms energy: -127.750508 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -145.284652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.284652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.284652 (E_RNA) where: Base-Base interactions energy: -48.404 where: short stacking energy: -39.618 Base-Backbone interact. energy: -1.088 local terms energy: -95.792578 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -3.990 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -179.993535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.993535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.993535 (E_RNA) where: Base-Base interactions energy: -103.762 where: short stacking energy: -45.781 Base-Backbone interact. energy: -0.834 local terms energy: -75.398079 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -561.625497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.625497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625497 (E_RNA) where: Base-Base interactions energy: -404.507 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.042 local terms energy: -157.075987 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -557.763880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.763880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763880 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.290 local terms energy: -151.036436 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -538.391956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.391956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391956 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -152.137 Base-Backbone interact. energy: 0.612 local terms energy: -158.578675 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.365 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -540.463644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463644 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.305 local terms energy: -157.472469 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.539 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: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -522.894258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.894258 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.124 local terms energy: -145.156947 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -504.120973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.120973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.120973 (E_RNA) where: Base-Base interactions energy: -355.266 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.171 local terms energy: -148.684178 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -465.502509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.502509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.502509 (E_RNA) where: Base-Base interactions energy: -335.659 where: short stacking energy: -131.466 Base-Backbone interact. energy: 0.311 local terms energy: -130.154234 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -412.553435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.553435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.553435 (E_RNA) where: Base-Base interactions energy: -291.538 where: short stacking energy: -108.852 Base-Backbone interact. energy: 0.858 local terms energy: -121.873066 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -31.509 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -196.020646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.020646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.020646 (E_RNA) where: Base-Base interactions energy: -98.985 where: short stacking energy: -48.437 Base-Backbone interact. energy: 0.630 local terms energy: -97.665262 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -7.004 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -147.149726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.149726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.149726 (E_RNA) where: Base-Base interactions energy: -56.046 where: short stacking energy: -36.425 Base-Backbone interact. energy: -0.024 local terms energy: -91.079753 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -563.812485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.812485 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.000 local terms energy: -167.766872 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.701 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -558.754731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.754731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754731 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.000 local terms energy: -160.815314 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -52.408 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -549.267518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.267518 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.001 local terms energy: -153.836022 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.985 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -538.018236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.018236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.018236 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.902 local terms energy: -165.492539 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -517.723745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.723745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.723745 (E_RNA) where: Base-Base interactions energy: -361.899 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.006 local terms energy: -155.818110 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -25.288 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -514.250892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.250892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.250892 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.010 local terms energy: -149.941169 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -468.731903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.731903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.731903 (E_RNA) where: Base-Base interactions energy: -341.098 where: short stacking energy: -134.257 Base-Backbone interact. energy: 0.834 local terms energy: -128.467453 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -428.320849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.320849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.320849 (E_RNA) where: Base-Base interactions energy: -306.621 where: short stacking energy: -117.246 Base-Backbone interact. energy: 0.893 local terms energy: -122.592362 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -224.973985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.973985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.973985 (E_RNA) where: Base-Base interactions energy: -134.289 where: short stacking energy: -55.259 Base-Backbone interact. energy: -0.533 local terms energy: -90.574805 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -115.609956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.609956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.609956 (E_RNA) where: Base-Base interactions energy: -32.579 where: short stacking energy: -24.802 Base-Backbone interact. energy: -1.364 local terms energy: -81.666811 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: 0.742 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -557.521714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.521714 (E_RNA) where: Base-Base interactions energy: -393.108 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.001 local terms energy: -165.726928 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -48.518 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -543.826685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.826685 (E_RNA) where: Base-Base interactions energy: -391.361 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.003 local terms energy: -152.462663 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -532.989243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.989243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.989243 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.002 local terms energy: -148.421714 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -548.839350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.839350 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.002 local terms energy: -159.020385 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -522.689272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.689272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.689272 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.050 local terms energy: -153.201977 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -529.561257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.561257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561257 (E_RNA) where: Base-Base interactions energy: -391.334 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.033 local terms energy: -138.193500 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -446.739180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.739180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.739180 (E_RNA) where: Base-Base interactions energy: -315.046 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.058 local terms energy: -131.635274 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.582 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: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -413.745962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.745962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.745962 (E_RNA) where: Base-Base interactions energy: -285.007 where: short stacking energy: -107.759 Base-Backbone interact. energy: 3.439 local terms energy: -132.178448 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.553 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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -222.346885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.346885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.346885 (E_RNA) where: Base-Base interactions energy: -113.316 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.351 local terms energy: -108.680071 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -118.258787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.258787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.258787 (E_RNA) where: Base-Base interactions energy: -29.319 where: short stacking energy: -21.901 Base-Backbone interact. energy: -0.365 local terms energy: -88.574590 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: 4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -562.428310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.428310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428310 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.042 local terms energy: -155.707025 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -544.731212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731212 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.002 local terms energy: -157.575838 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.946 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -538.065094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.065094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065094 (E_RNA) where: Base-Base interactions energy: -379.179 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.006 local terms energy: -159.021315 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -542.010027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.010027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.010027 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.003 local terms energy: -147.701675 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -534.499271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.499271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.499271 (E_RNA) where: Base-Base interactions energy: -382.778 where: short stacking energy: -149.293 Base-Backbone interact. energy: 0.081 local terms energy: -151.801897 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -512.940337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.940337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.940337 (E_RNA) where: Base-Base interactions energy: -368.620 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.012 local terms energy: -144.308412 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -451.629562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.629562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.629562 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.840 local terms energy: -135.228766 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -32.424 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -393.295935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.295935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.295935 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -98.833 Base-Backbone interact. energy: 0.409 local terms energy: -120.842759 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -260.244893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.244893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.244893 (E_RNA) where: Base-Base interactions energy: -169.860 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.343 local terms energy: -90.041289 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -11.666 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: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -124.356234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.356234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.356234 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -36.820 Base-Backbone interact. energy: 0.963 local terms energy: -83.514934 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -2.519 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -557.822405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.822405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822405 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.003 local terms energy: -165.966918 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.505 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -560.866417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.866417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866417 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.002 local terms energy: -159.450703 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.647 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -547.317550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.317550 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.001 local terms energy: -154.431084 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -523.785023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.785023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.785023 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.037 local terms energy: -142.300703 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -534.514339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.514339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.514339 (E_RNA) where: Base-Base interactions energy: -378.356 where: short stacking energy: -149.729 Base-Backbone interact. energy: 2.092 local terms energy: -158.250451 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -45.601 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -525.672147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.672147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672147 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.006 local terms energy: -154.641883 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.922 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: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -449.631238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.631238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.631238 (E_RNA) where: Base-Base interactions energy: -316.407 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.330 local terms energy: -132.894510 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -414.707176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.707176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.707176 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -110.424 Base-Backbone interact. energy: 0.021 local terms energy: -129.863682 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -275.376075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.376075 (E_RNA) where: Base-Base interactions energy: -180.870 where: short stacking energy: -75.147 Base-Backbone interact. energy: -0.318 local terms energy: -94.483173 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -132.005212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.005212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.005212 (E_RNA) where: Base-Base interactions energy: -54.288 where: short stacking energy: -39.944 Base-Backbone interact. energy: -1.641 local terms energy: -76.076714 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -564.379315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379315 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.006 local terms energy: -158.463402 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.012 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: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -559.496758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.496758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496758 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.001 local terms energy: -166.276915 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -544.879494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.879494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.879494 (E_RNA) where: Base-Base interactions energy: -390.933 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.032 local terms energy: -153.914565 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.018 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -530.381291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.381291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381291 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.007 local terms energy: -151.239476 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -519.699138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.699138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.699138 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.660 local terms energy: -146.178251 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.882 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -516.347816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.347816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.347816 (E_RNA) where: Base-Base interactions energy: -380.902 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.240 local terms energy: -137.248768 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -428.830665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.830665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.830665 (E_RNA) where: Base-Base interactions energy: -299.536 where: short stacking energy: -119.140 Base-Backbone interact. energy: -0.193 local terms energy: -129.258032 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -414.743799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.743799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.743799 (E_RNA) where: Base-Base interactions energy: -281.558 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.877 local terms energy: -132.308772 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -29.628 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -307.985699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.985699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.985699 (E_RNA) where: Base-Base interactions energy: -198.335 where: short stacking energy: -86.244 Base-Backbone interact. energy: 0.639 local terms energy: -110.289862 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -130.622624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.622624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.622624 (E_RNA) where: Base-Base interactions energy: -46.600 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.442 local terms energy: -83.580417 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: 1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -562.875145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.875145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.875145 (E_RNA) where: Base-Base interactions energy: -396.419 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.042 local terms energy: -166.413761 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -551.632071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.632071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632071 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.053 local terms energy: -159.016379 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -540.517793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.517793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.517793 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.005 local terms energy: -153.951246 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -527.061422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.061422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.061422 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.027 local terms energy: -148.916912 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -522.187952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.187952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.187952 (E_RNA) where: Base-Base interactions energy: -374.848 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.545 local terms energy: -146.794881 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -47.539 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -497.385887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.385887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.385887 (E_RNA) where: Base-Base interactions energy: -356.548 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.819 local terms energy: -140.018670 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -430.352113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.352113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.352113 (E_RNA) where: Base-Base interactions energy: -300.320 where: short stacking energy: -109.554 Base-Backbone interact. energy: 0.095 local terms energy: -130.126972 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -34.737 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -406.907815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.907815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.907815 (E_RNA) where: Base-Base interactions energy: -291.493 where: short stacking energy: -106.806 Base-Backbone interact. energy: -0.345 local terms energy: -115.069845 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -270.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.285088 (E_RNA) where: Base-Base interactions energy: -179.792 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.921 local terms energy: -89.572092 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -127.399737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.399737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.399737 (E_RNA) where: Base-Base interactions energy: -42.840 where: short stacking energy: -33.498 Base-Backbone interact. energy: -0.254 local terms energy: -84.306044 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -3.388 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -562.732228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.732228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732228 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.001 local terms energy: -167.580026 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -552.134549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.134549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134549 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.015 local terms energy: -149.747315 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -46.450 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: 209 Temperature: 1.000000 Total energy: -553.210212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.210212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.210212 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.445 local terms energy: -153.820887 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.801 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -522.492778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.492778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.492778 (E_RNA) where: Base-Base interactions energy: -374.066 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.335 local terms energy: -148.091564 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -522.887123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.887123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.887123 (E_RNA) where: Base-Base interactions energy: -371.497 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.001 local terms energy: -151.389481 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -426.931585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.931585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.931585 (E_RNA) where: Base-Base interactions energy: -304.322 where: short stacking energy: -117.756 Base-Backbone interact. energy: 0.336 local terms energy: -122.945283 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -467.551571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.551571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.551571 (E_RNA) where: Base-Base interactions energy: -330.341 where: short stacking energy: -132.425 Base-Backbone interact. energy: -0.010 local terms energy: -137.999352 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -446.458974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.458974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.458974 (E_RNA) where: Base-Base interactions energy: -313.359 where: short stacking energy: -118.461 Base-Backbone interact. energy: -0.019 local terms energy: -133.081369 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -30.973 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -311.287228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.287228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.287228 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -82.250 Base-Backbone interact. energy: -0.205 local terms energy: -107.936790 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -123.905221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.905221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.905221 (E_RNA) where: Base-Base interactions energy: -51.173 where: short stacking energy: -27.434 Base-Backbone interact. energy: -0.733 local terms energy: -71.999610 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: 5.709 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: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -559.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755259 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.000 local terms energy: -167.545405 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.942 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -548.122578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122578 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.042 local terms energy: -154.304045 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.942 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -542.964451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964451 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.126 local terms energy: -156.789055 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -536.722900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.722900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.722900 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.051 local terms energy: -157.079998 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -544.484957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484957 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.125 local terms energy: -159.286980 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -46.735 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -446.983428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.983428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.983428 (E_RNA) where: Base-Base interactions energy: -313.833 where: short stacking energy: -118.852 Base-Backbone interact. energy: 0.119 local terms energy: -133.269191 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.405 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -479.217159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.217159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.217159 (E_RNA) where: Base-Base interactions energy: -348.950 where: short stacking energy: -134.270 Base-Backbone interact. energy: 1.224 local terms energy: -133.603131 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -439.842671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.842671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.842671 (E_RNA) where: Base-Base interactions energy: -312.426 where: short stacking energy: -127.268 Base-Backbone interact. energy: 0.144 local terms energy: -127.561290 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.099 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -304.722261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.722261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.722261 (E_RNA) where: Base-Base interactions energy: -198.127 where: short stacking energy: -80.313 Base-Backbone interact. energy: -0.292 local terms energy: -109.171924 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -115.983148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.983148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.983148 (E_RNA) where: Base-Base interactions energy: -39.720 where: short stacking energy: -34.229 Base-Backbone interact. energy: 1.352 local terms energy: -77.615254 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: 3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -554.865783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.865783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865783 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.001 local terms energy: -157.161583 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -554.132802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132802 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.008 local terms energy: -164.265314 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -542.623819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.623819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623819 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.213 local terms energy: -152.515864 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -535.096117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.096117 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.172 local terms energy: -154.778820 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -526.126575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.126575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126575 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -145.746 Base-Backbone interact. energy: -0.110 local terms energy: -149.513620 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -519.006615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.006615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.006615 (E_RNA) where: Base-Base interactions energy: -371.681 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.069 local terms energy: -151.080821 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -448.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305084 (E_RNA) where: Base-Base interactions energy: -324.014 where: short stacking energy: -117.220 Base-Backbone interact. energy: 1.718 local terms energy: -126.009057 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -441.274144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.274144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.274144 (E_RNA) where: Base-Base interactions energy: -304.590 where: short stacking energy: -112.948 Base-Backbone interact. energy: 0.544 local terms energy: -137.228485 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.592 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -375.557245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.557245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.557245 (E_RNA) where: Base-Base interactions energy: -251.288 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.455 local terms energy: -123.997172 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -131.976277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.976277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.976277 (E_RNA) where: Base-Base interactions energy: -55.116 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.702 local terms energy: -76.157895 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -561.387478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.387478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387478 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.003 local terms energy: -162.300175 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -557.710973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.710973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710973 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.244 local terms energy: -161.793657 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.259 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -545.907259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.907259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907259 (E_RNA) where: Base-Base interactions energy: -388.722 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.002 local terms energy: -157.183167 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -537.851005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.851005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851005 (E_RNA) where: Base-Base interactions energy: -394.523 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.006 local terms energy: -143.321788 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -15.521 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -535.545517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.545517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.545517 (E_RNA) where: Base-Base interactions energy: -384.724 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.210 local terms energy: -150.610873 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.085 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -527.487979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.487979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.487979 (E_RNA) where: Base-Base interactions energy: -379.332 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.006 local terms energy: -148.506158 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.622 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: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -458.017120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.017120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.017120 (E_RNA) where: Base-Base interactions energy: -318.704 where: short stacking energy: -124.488 Base-Backbone interact. energy: -0.259 local terms energy: -139.054259 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -417.999956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.999956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.999956 (E_RNA) where: Base-Base interactions energy: -297.914 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.559 local terms energy: -119.526420 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -335.332726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332726 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -90.595 Base-Backbone interact. energy: -0.355 local terms energy: -104.365360 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -139.708745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.708745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.708745 (E_RNA) where: Base-Base interactions energy: -58.254 where: short stacking energy: -36.887 Base-Backbone interact. energy: 0.571 local terms energy: -82.942672 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -559.545655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545655 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.001 local terms energy: -163.906065 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -556.300605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.300605 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.008 local terms energy: -163.243872 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -539.368580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.368580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.368580 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -152.927 Base-Backbone interact. energy: 0.224 local terms energy: -150.445759 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -522.176291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.176291 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.098 local terms energy: -147.827607 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -525.842576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.842576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.842576 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.004 local terms energy: -140.060184 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -524.180670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.180670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.180670 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.006 local terms energy: -146.450095 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -471.360844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.360844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.360844 (E_RNA) where: Base-Base interactions energy: -334.842 where: short stacking energy: -123.537 Base-Backbone interact. energy: 1.991 local terms energy: -138.510033 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -423.523471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.523471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.523471 (E_RNA) where: Base-Base interactions energy: -305.147 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.164 local terms energy: -118.212613 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -340.829265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.829265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.829265 (E_RNA) where: Base-Base interactions energy: -235.198 where: short stacking energy: -93.124 Base-Backbone interact. energy: -0.485 local terms energy: -108.841026 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -200.164914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.164914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.164914 (E_RNA) where: Base-Base interactions energy: -104.026 where: short stacking energy: -57.363 Base-Backbone interact. energy: -0.607 local terms energy: -95.540620 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -559.322602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322602 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.002 local terms energy: -164.217387 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -23.118 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: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -549.039857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.039857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.039857 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.153 local terms energy: -160.444642 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -532.270558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.270558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.270558 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.008 local terms energy: -155.406254 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.037 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: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -537.760297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.760297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760297 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -150.145 Base-Backbone interact. energy: -0.218 local terms energy: -148.805278 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -529.527676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.527676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.527676 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.001 local terms energy: -155.183714 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -536.655226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655226 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.000 local terms energy: -147.394914 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.440 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: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -431.824344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.824344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.824344 (E_RNA) where: Base-Base interactions energy: -325.736 where: short stacking energy: -122.243 Base-Backbone interact. energy: 3.863 local terms energy: -109.951816 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -27.861 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -454.213795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.213795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.213795 (E_RNA) where: Base-Base interactions energy: -336.841 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.023 local terms energy: -117.349158 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -37.838 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -332.618642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.618642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.618642 (E_RNA) where: Base-Base interactions energy: -218.997 where: short stacking energy: -90.597 Base-Backbone interact. energy: -1.016 local terms energy: -114.119942 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -199.357233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.357233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.357233 (E_RNA) where: Base-Base interactions energy: -109.571 where: short stacking energy: -47.204 Base-Backbone interact. energy: 0.272 local terms energy: -91.179816 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -556.957920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.957920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957920 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.024 local terms energy: -160.695887 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -561.027535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027535 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.018 local terms energy: -161.103590 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -538.133172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.133172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.133172 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.015 local terms energy: -147.155700 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -533.304662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.304662 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.015 local terms energy: -158.974122 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.516 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -513.616535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.616535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616535 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.293 local terms energy: -149.394680 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -525.636643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636643 (E_RNA) where: Base-Base interactions energy: -372.945 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.235 local terms energy: -152.456764 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.766 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -424.853777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.853777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.853777 (E_RNA) where: Base-Base interactions energy: -286.246 where: short stacking energy: -106.509 Base-Backbone interact. energy: 0.216 local terms energy: -138.824055 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -31.824 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -446.123904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.123904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.123904 (E_RNA) where: Base-Base interactions energy: -326.940 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.163 local terms energy: -119.020314 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -35.567 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -357.384637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.384637 (E_RNA) where: Base-Base interactions energy: -240.512 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.405 local terms energy: -116.467108 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -202.921904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921904 (E_RNA) where: Base-Base interactions energy: -125.200 where: short stacking energy: -59.229 Base-Backbone interact. energy: -0.935 local terms energy: -76.786818 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -7.606 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: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -557.184492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.184492 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.001 local terms energy: -154.527099 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -553.007529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.007529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007529 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.013 local terms energy: -164.679158 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -26.992 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: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -536.505469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505469 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.023 local terms energy: -141.654872 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -535.498841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.498841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.498841 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.030 local terms energy: -157.458209 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -530.125115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.125115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.125115 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.158 local terms energy: -147.163136 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -18.936 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: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -493.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.505691 (E_RNA) where: Base-Base interactions energy: -355.791 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.076 local terms energy: -137.638207 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -425.482761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.482761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.482761 (E_RNA) where: Base-Base interactions energy: -299.922 where: short stacking energy: -114.489 Base-Backbone interact. energy: 1.620 local terms energy: -127.180996 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.071 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: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -421.961379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.961379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.961379 (E_RNA) where: Base-Base interactions energy: -301.051 where: short stacking energy: -118.446 Base-Backbone interact. energy: 2.830 local terms energy: -123.741277 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -361.739900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.739900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.739900 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.117 local terms energy: -125.746996 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -208.443502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.443502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.443502 (E_RNA) where: Base-Base interactions energy: -122.609 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.729 local terms energy: -85.105883 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -550.203358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203358 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.044 local terms energy: -150.697910 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -544.650776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.650776 (E_RNA) where: Base-Base interactions energy: -393.878 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.239 local terms energy: -151.642933 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.499 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -540.356013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.356013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.356013 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.005 local terms energy: -156.020313 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -46.942 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: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -530.665535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.665535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665535 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.002 local terms energy: -151.589531 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -525.484589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.484589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.484589 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.005 local terms energy: -159.649693 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.077 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: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -498.522321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.522321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.522321 (E_RNA) where: Base-Base interactions energy: -351.253 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.057 local terms energy: -147.679687 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.379 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: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -434.083790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.083790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.083790 (E_RNA) where: Base-Base interactions energy: -317.671 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.078 local terms energy: -116.355131 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -421.187972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.187972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.187972 (E_RNA) where: Base-Base interactions energy: -302.268 where: short stacking energy: -121.371 Base-Backbone interact. energy: -0.294 local terms energy: -118.626281 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -299.747759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.747759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.747759 (E_RNA) where: Base-Base interactions energy: -184.964 where: short stacking energy: -63.237 Base-Backbone interact. energy: -0.270 local terms energy: -114.513632 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -172.983653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.983653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.983653 (E_RNA) where: Base-Base interactions energy: -85.914 where: short stacking energy: -32.081 Base-Backbone interact. energy: -0.456 local terms energy: -86.642338 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -552.305141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.305141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305141 (E_RNA) where: Base-Base interactions energy: -395.407 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.201 local terms energy: -156.696897 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.237 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -547.303018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.303018 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.177 local terms energy: -159.804176 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.613 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: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -553.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.064393 (E_RNA) where: Base-Base interactions energy: -396.017 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.001 local terms energy: -157.553896 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -539.802988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.802988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.802988 (E_RNA) where: Base-Base interactions energy: -387.485 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.002 local terms energy: -152.316167 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.271 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: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -533.388303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.388303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.388303 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.566 local terms energy: -148.422947 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.339 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -513.556218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.556218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.556218 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.002 local terms energy: -139.331004 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.286 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: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -451.682278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.682278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.682278 (E_RNA) where: Base-Base interactions energy: -319.102 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.013 local terms energy: -132.566871 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.839 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -410.084151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.084151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.084151 (E_RNA) where: Base-Base interactions energy: -298.245 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.579 local terms energy: -111.260889 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -374.339952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.339952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.339952 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -95.948 Base-Backbone interact. energy: 0.192 local terms energy: -122.348100 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -28.597 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -173.435329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.435329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.435329 (E_RNA) where: Base-Base interactions energy: -89.159 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.146 local terms energy: -84.130228 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -2.164 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -555.462559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462559 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.013 local terms energy: -157.599532 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -555.265640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.265640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265640 (E_RNA) where: Base-Base interactions energy: -395.667 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.003 local terms energy: -159.595242 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -26.564 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -538.263858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.263858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.263858 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.001 local terms energy: -147.148155 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.909 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: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -538.706372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.706372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.706372 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.016 local terms energy: -148.549787 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -532.303601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.303601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.303601 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.002 local terms energy: -147.464447 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.626 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -517.174497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.174497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.174497 (E_RNA) where: Base-Base interactions energy: -377.440 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.163 local terms energy: -139.572060 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -41.716 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -429.251780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.251780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.251780 (E_RNA) where: Base-Base interactions energy: -296.044 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.092 local terms energy: -133.115374 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -34.473 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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -387.715745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715745 (E_RNA) where: Base-Base interactions energy: -273.797 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.553 local terms energy: -113.366206 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -399.460542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.460542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.460542 (E_RNA) where: Base-Base interactions energy: -279.504 where: short stacking energy: -107.278 Base-Backbone interact. energy: 0.529 local terms energy: -120.484830 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -31.520 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -173.782010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.782010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.782010 (E_RNA) where: Base-Base interactions energy: -100.495 where: short stacking energy: -56.113 Base-Backbone interact. energy: 0.022 local terms energy: -74.277458 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -550.340898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.340898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.340898 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.002 local terms energy: -146.791177 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -552.024849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.024849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.024849 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.003 local terms energy: -159.769861 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.670 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: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -548.789676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789676 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.122 local terms energy: -156.271769 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.546 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: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -538.275617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.275617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.275617 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.000 local terms energy: -144.579727 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -509.368253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.368253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.368253 (E_RNA) where: Base-Base interactions energy: -365.702 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.001 local terms energy: -144.868238 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -529.712454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.712454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712454 (E_RNA) where: Base-Base interactions energy: -372.618 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.010 local terms energy: -157.084662 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -422.187399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.187399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.187399 (E_RNA) where: Base-Base interactions energy: -300.396 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.505 local terms energy: -121.286343 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -382.320135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.320135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.320135 (E_RNA) where: Base-Base interactions energy: -255.954 where: short stacking energy: -101.575 Base-Backbone interact. energy: -0.577 local terms energy: -125.789185 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -395.819296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.819296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.819296 (E_RNA) where: Base-Base interactions energy: -274.197 where: short stacking energy: -107.261 Base-Backbone interact. energy: -1.129 local terms energy: -120.493144 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -198.045809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.045809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.045809 (E_RNA) where: Base-Base interactions energy: -95.318 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.409 local terms energy: -102.318901 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -562.575012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575012 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.241 local terms energy: -162.083785 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -553.017001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017001 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.006 local terms energy: -166.290310 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.786 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: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -541.629332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.629332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629332 (E_RNA) where: Base-Base interactions energy: -382.810 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.042 local terms energy: -158.777022 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -540.059083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.059083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.059083 (E_RNA) where: Base-Base interactions energy: -377.849 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.127 local terms energy: -162.083732 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -510.911027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.911027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.911027 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.008 local terms energy: -137.724754 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -532.399229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.399229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399229 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.090 local terms energy: -160.266196 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.189 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -422.205875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.205875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.205875 (E_RNA) where: Base-Base interactions energy: -301.277 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.603 local terms energy: -120.326026 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -28.036 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: 221 Temperature: 1.250000 Total energy: -407.572277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.572277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.572277 (E_RNA) where: Base-Base interactions energy: -286.439 where: short stacking energy: -118.162 Base-Backbone interact. energy: 1.739 local terms energy: -123.117956 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -323.382659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.382659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.382659 (E_RNA) where: Base-Base interactions energy: -211.162 where: short stacking energy: -83.907 Base-Backbone interact. energy: 0.842 local terms energy: -113.063337 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -222.257052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.257052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.257052 (E_RNA) where: Base-Base interactions energy: -115.398 where: short stacking energy: -45.697 Base-Backbone interact. energy: -0.574 local terms energy: -106.285837 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -556.610221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610221 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -156.610 Base-Backbone interact. energy: 0.332 local terms energy: -165.248940 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.380 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: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -548.418424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418424 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.001 local terms energy: -154.868564 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.776 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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -549.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143829 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.006 local terms energy: -159.501419 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.208 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -534.628148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.628148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.628148 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -147.293 Base-Backbone interact. energy: 2.160 local terms energy: -151.459227 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -24.821 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -517.975309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.975309 (E_RNA) where: Base-Base interactions energy: -374.380 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.002 local terms energy: -143.592940 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -45.590 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -503.710354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.710354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.710354 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -136.325 Base-Backbone interact. energy: -0.007 local terms energy: -142.832542 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -444.982822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.982822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.982822 (E_RNA) where: Base-Base interactions energy: -309.830 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.193 local terms energy: -135.076490 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -357.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.960821 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.032 local terms energy: -106.595890 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -273.769052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.769052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.769052 (E_RNA) where: Base-Base interactions energy: -164.407 where: short stacking energy: -69.783 Base-Backbone interact. energy: 0.811 local terms energy: -110.173536 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -210.270099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.270099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.270099 (E_RNA) where: Base-Base interactions energy: -125.175 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.547 local terms energy: -84.548068 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -553.717835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.717835 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.002 local terms energy: -165.511257 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.858 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: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -545.280253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.280253 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.016 local terms energy: -155.456967 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -50.846 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -539.698851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698851 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.304 local terms energy: -154.479621 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -536.306514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.306514 (E_RNA) where: Base-Base interactions energy: -381.405 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.001 local terms energy: -155.395045 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -513.845352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.845352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.845352 (E_RNA) where: Base-Base interactions energy: -373.284 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.003 local terms energy: -140.558162 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -509.752332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.752332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.752332 (E_RNA) where: Base-Base interactions energy: -368.111 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.031 local terms energy: -142.956501 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -440.251273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.251273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.251273 (E_RNA) where: Base-Base interactions energy: -304.709 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.899 local terms energy: -134.642859 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -362.539303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.539303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.539303 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -91.567 Base-Backbone interact. energy: -0.064 local terms energy: -123.772492 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.632 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: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -295.748465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.748465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.748465 (E_RNA) where: Base-Base interactions energy: -194.979 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.478 local terms energy: -100.291969 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -255.539025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.539025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.539025 (E_RNA) where: Base-Base interactions energy: -167.276 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.055 local terms energy: -88.975685 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -555.884813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884813 (E_RNA) where: Base-Base interactions energy: -397.739 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.018 local terms energy: -158.330469 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.730 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: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -552.976081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976081 (E_RNA) where: Base-Base interactions energy: -392.207 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.099 local terms energy: -160.670317 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.449 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -542.114967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.114967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114967 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.003 local terms energy: -155.996297 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -534.849108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.849108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.849108 (E_RNA) where: Base-Base interactions energy: -385.155 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.010 local terms energy: -149.683937 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -512.874872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.874872 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -144.100 Base-Backbone interact. energy: 2.534 local terms energy: -139.796052 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -43.632 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -527.226255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.226255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226255 (E_RNA) where: Base-Base interactions energy: -381.045 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.010 local terms energy: -146.171425 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -427.699297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.699297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.699297 (E_RNA) where: Base-Base interactions energy: -301.734 where: short stacking energy: -108.788 Base-Backbone interact. energy: 0.457 local terms energy: -126.422179 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -346.230921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.230921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.230921 (E_RNA) where: Base-Base interactions energy: -240.174 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.788 local terms energy: -105.269323 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -299.035599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.035599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.035599 (E_RNA) where: Base-Base interactions energy: -190.748 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.515 local terms energy: -107.772553 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -270.243568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.243568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.243568 (E_RNA) where: Base-Base interactions energy: -169.602 where: short stacking energy: -70.879 Base-Backbone interact. energy: 0.914 local terms energy: -101.555435 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -554.646328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.646328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.646328 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.002 local terms energy: -161.416560 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -548.691886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691886 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.001 local terms energy: -150.824829 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -540.370855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.370855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.370855 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -152.630 Base-Backbone interact. energy: 0.604 local terms energy: -154.775103 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.353 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -526.289938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.289938 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.632 local terms energy: -144.067028 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -517.999975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.999975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.999975 (E_RNA) where: Base-Base interactions energy: -377.694 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.021 local terms energy: -140.535071 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -519.546386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.546386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546386 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -146.357 Base-Backbone interact. energy: -0.043 local terms energy: -139.053858 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -46.935 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -412.086911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.086911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.086911 (E_RNA) where: Base-Base interactions energy: -291.562 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.199 local terms energy: -120.325945 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -352.337618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.337618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.337618 (E_RNA) where: Base-Base interactions energy: -224.856 where: short stacking energy: -90.457 Base-Backbone interact. energy: -0.936 local terms energy: -126.545648 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -304.607095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.607095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.607095 (E_RNA) where: Base-Base interactions energy: -204.294 where: short stacking energy: -78.015 Base-Backbone interact. energy: -0.811 local terms energy: -99.502111 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -274.430762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.430762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.430762 (E_RNA) where: Base-Base interactions energy: -172.460 where: short stacking energy: -70.922 Base-Backbone interact. energy: -0.804 local terms energy: -102.426557 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -558.877816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.877816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877816 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.001 local terms energy: -159.734904 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -551.962678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.962678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962678 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.009 local terms energy: -157.448818 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -544.080872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.080872 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.046 local terms energy: -159.032926 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -532.270323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.270323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.270323 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.002 local terms energy: -145.792095 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -508.070837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.070837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.070837 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.001 local terms energy: -148.277508 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -45.434 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -504.002802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.002802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002802 (E_RNA) where: Base-Base interactions energy: -373.087 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.003 local terms energy: -131.318786 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -417.112984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.112984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.112984 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -105.841 Base-Backbone interact. energy: 1.127 local terms energy: -123.568586 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -336.819241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.819241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.819241 (E_RNA) where: Base-Base interactions energy: -227.517 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.901 local terms energy: -109.536960 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -314.149156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.149156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.149156 (E_RNA) where: Base-Base interactions energy: -213.625 where: short stacking energy: -89.352 Base-Backbone interact. energy: 4.531 local terms energy: -105.054562 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -288.711685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.711685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.711685 (E_RNA) where: Base-Base interactions energy: -190.679 where: short stacking energy: -77.646 Base-Backbone interact. energy: -0.447 local terms energy: -97.585675 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -552.055736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.055736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055736 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.031 local terms energy: -151.873560 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.242 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: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -547.944452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.944452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944452 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.005 local terms energy: -157.705460 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.416 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -542.716271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.716271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.716271 (E_RNA) where: Base-Base interactions energy: -387.516 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.009 local terms energy: -155.401013 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -530.408785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.408785 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.042 local terms energy: -139.401665 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -506.731941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.731941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.731941 (E_RNA) where: Base-Base interactions energy: -362.624 where: short stacking energy: -137.956 Base-Backbone interact. energy: -0.004 local terms energy: -144.103500 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -511.087654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.087654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.087654 (E_RNA) where: Base-Base interactions energy: -360.718 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.005 local terms energy: -150.365469 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.706 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: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -394.008068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.008068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.008068 (E_RNA) where: Base-Base interactions energy: -283.516 where: short stacking energy: -107.878 Base-Backbone interact. energy: 1.072 local terms energy: -112.242041 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -362.974489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.974489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.974489 (E_RNA) where: Base-Base interactions energy: -254.930 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.247 local terms energy: -107.797087 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -322.735882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.735882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.735882 (E_RNA) where: Base-Base interactions energy: -212.107 where: short stacking energy: -92.918 Base-Backbone interact. energy: -0.885 local terms energy: -109.743855 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -285.659177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.659177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.659177 (E_RNA) where: Base-Base interactions energy: -187.288 where: short stacking energy: -75.968 Base-Backbone interact. energy: -0.454 local terms energy: -97.916914 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -545.827550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.827550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827550 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.001 local terms energy: -158.354237 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.676 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: 228 Temperature: 0.950000 Total energy: -548.308986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.308986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.308986 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.527 local terms energy: -156.265214 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -543.383956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.383956 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.001 local terms energy: -153.863099 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -534.945246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945246 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.167 local terms energy: -157.842407 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.012 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -510.044802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.044802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.044802 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.345 local terms energy: -139.719052 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -505.510017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.510017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.510017 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.011 local terms energy: -136.760736 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -426.352529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.352529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.352529 (E_RNA) where: Base-Base interactions energy: -305.715 where: short stacking energy: -117.828 Base-Backbone interact. energy: 3.603 local terms energy: -124.240705 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -378.581539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581539 (E_RNA) where: Base-Base interactions energy: -262.297 where: short stacking energy: -98.334 Base-Backbone interact. energy: -0.282 local terms energy: -116.002602 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -29.933 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -330.309661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.309661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309661 (E_RNA) where: Base-Base interactions energy: -218.639 where: short stacking energy: -90.436 Base-Backbone interact. energy: -0.185 local terms energy: -111.486260 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -268.418109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.418109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.418109 (E_RNA) where: Base-Base interactions energy: -172.881 where: short stacking energy: -71.945 Base-Backbone interact. energy: -1.167 local terms energy: -94.370420 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -562.818775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818775 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.042 local terms energy: -156.493303 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.279 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -543.317101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.317101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317101 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.016 local terms energy: -148.067721 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.334 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: 5.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -542.100380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.100380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.100380 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.007 local terms energy: -155.105092 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -47.018 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -539.814492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814492 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.001 local terms energy: -152.141117 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -517.784042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.784042 (E_RNA) where: Base-Base interactions energy: -360.224 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.289 local terms energy: -157.270608 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.551 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -509.116461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.116461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.116461 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.015 local terms energy: -141.409545 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -464.011360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.011360 (E_RNA) where: Base-Base interactions energy: -322.779 where: short stacking energy: -123.089 Base-Backbone interact. energy: -0.068 local terms energy: -141.164354 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -378.455982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.455982 (E_RNA) where: Base-Base interactions energy: -273.770 where: short stacking energy: -105.198 Base-Backbone interact. energy: -0.352 local terms energy: -104.334286 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.719 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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -290.390946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.390946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.390946 (E_RNA) where: Base-Base interactions energy: -178.924 where: short stacking energy: -73.186 Base-Backbone interact. energy: 0.098 local terms energy: -111.582860 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -300.501994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.501994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.501994 (E_RNA) where: Base-Base interactions energy: -203.117 where: short stacking energy: -80.499 Base-Backbone interact. energy: 0.479 local terms energy: -97.863754 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -18.460 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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -547.291667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.291667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.291667 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -150.231 Base-Backbone interact. energy: -0.006 local terms energy: -151.105855 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -551.222912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.222912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222912 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.281 local terms energy: -155.728261 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -529.419568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.419568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419568 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.248 local terms energy: -146.434791 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.894 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: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -540.797575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797575 (E_RNA) where: Base-Base interactions energy: -380.660 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.002 local terms energy: -160.135612 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -511.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.951409 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.418 local terms energy: -144.199967 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.800 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -509.054717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.054717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.054717 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.292 local terms energy: -132.292254 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -487.746154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.746154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746154 (E_RNA) where: Base-Base interactions energy: -348.919 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.005 local terms energy: -138.822138 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -373.383654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.383654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.383654 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -100.884 Base-Backbone interact. energy: -1.284 local terms energy: -123.968603 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -16.557 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -299.573685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.573685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.573685 (E_RNA) where: Base-Base interactions energy: -203.567 where: short stacking energy: -87.918 Base-Backbone interact. energy: -0.344 local terms energy: -95.720258 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -285.804100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.804100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.804100 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -71.810 Base-Backbone interact. energy: -0.514 local terms energy: -101.389107 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -558.200318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200318 (E_RNA) where: Base-Base interactions energy: -389.769 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.923 local terms energy: -167.808278 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -540.889045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.889045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889045 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.190 local terms energy: -155.295222 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -544.124709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124709 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.036 local terms energy: -154.482384 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -540.560976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.560976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560976 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.015 local terms energy: -150.936404 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -516.216386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.216386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216386 (E_RNA) where: Base-Base interactions energy: -374.243 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.010 local terms energy: -141.963231 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -517.510972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.510972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.510972 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.020 local terms energy: -135.632985 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -21.988 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: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -495.138061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.138061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.138061 (E_RNA) where: Base-Base interactions energy: -356.284 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.134 local terms energy: -138.720037 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -392.779926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.779926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.779926 (E_RNA) where: Base-Base interactions energy: -268.915 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.895 local terms energy: -122.969861 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -12.142 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -323.645918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.645918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.645918 (E_RNA) where: Base-Base interactions energy: -204.261 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.681 local terms energy: -118.704039 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -274.565213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.565213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.565213 (E_RNA) where: Base-Base interactions energy: -173.045 where: short stacking energy: -75.386 Base-Backbone interact. energy: -0.317 local terms energy: -101.203831 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -558.706841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.706841 (E_RNA) where: Base-Base interactions energy: -385.894 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.143 local terms energy: -173.196188 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.838 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: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -550.853100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.853100 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.003 local terms energy: -155.930262 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -546.757156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.757156 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.085 local terms energy: -155.349072 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.705 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -542.853620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.853620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.853620 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -154.618 Base-Backbone interact. energy: 3.835 local terms energy: -156.879376 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -517.454842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454842 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.055 local terms energy: -144.389748 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.600 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: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -524.759808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.759808 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.020 local terms energy: -154.832074 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -493.602370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.602370 (E_RNA) where: Base-Base interactions energy: -359.001 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.001 local terms energy: -134.600443 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -411.584044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.584044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.584044 (E_RNA) where: Base-Base interactions energy: -290.057 where: short stacking energy: -111.865 Base-Backbone interact. energy: 0.663 local terms energy: -122.190518 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -35.086 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: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -338.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.774041 (E_RNA) where: Base-Base interactions energy: -224.982 where: short stacking energy: -102.376 Base-Backbone interact. energy: -0.094 local terms energy: -113.698009 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -33.738 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -310.913803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.913803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.913803 (E_RNA) where: Base-Base interactions energy: -212.121 where: short stacking energy: -89.694 Base-Backbone interact. energy: 2.239 local terms energy: -101.031572 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -559.945687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.945687 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.022 local terms energy: -160.979707 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.409 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: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -542.448436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.448436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448436 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.291 local terms energy: -162.765528 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -540.295067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.295067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295067 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.239 local terms energy: -153.162002 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.055 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: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -547.901212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901212 (E_RNA) where: Base-Base interactions energy: -395.614 where: short stacking energy: -156.284 Base-Backbone interact. energy: 0.162 local terms energy: -152.544995 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -532.981238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.981238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.981238 (E_RNA) where: Base-Base interactions energy: -377.687 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.023 local terms energy: -155.270859 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -528.008188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.008188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.008188 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.004 local terms energy: -153.239130 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -496.929964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.929964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.929964 (E_RNA) where: Base-Base interactions energy: -354.478 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.020 local terms energy: -142.431244 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -403.521546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.521546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.521546 (E_RNA) where: Base-Base interactions energy: -295.112 where: short stacking energy: -105.646 Base-Backbone interact. energy: 0.377 local terms energy: -108.787144 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -323.755239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.755239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.755239 (E_RNA) where: Base-Base interactions energy: -212.225 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.844 local terms energy: -110.685643 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -301.008880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.008880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.008880 (E_RNA) where: Base-Base interactions energy: -195.551 where: short stacking energy: -77.620 Base-Backbone interact. energy: -0.641 local terms energy: -104.817670 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -19.676 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: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -562.896754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.896754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896754 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.866 local terms energy: -167.574395 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -548.228475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.228475 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.049 local terms energy: -157.712360 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.923 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: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -546.487369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.487369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.487369 (E_RNA) where: Base-Base interactions energy: -388.315 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.004 local terms energy: -158.167681 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -555.170097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.170097 (E_RNA) where: Base-Base interactions energy: -392.157 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.057 local terms energy: -162.955468 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -532.137145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.137145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.137145 (E_RNA) where: Base-Base interactions energy: -377.913 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.002 local terms energy: -154.221820 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.464 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -519.612010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.612010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.612010 (E_RNA) where: Base-Base interactions energy: -365.641 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.036 local terms energy: -153.934623 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -507.294212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.294212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.294212 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.010 local terms energy: -126.215463 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -402.337078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.337078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.337078 (E_RNA) where: Base-Base interactions energy: -282.225 where: short stacking energy: -108.581 Base-Backbone interact. energy: -1.197 local terms energy: -118.914998 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -309.036400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.036400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.036400 (E_RNA) where: Base-Base interactions energy: -201.381 where: short stacking energy: -85.126 Base-Backbone interact. energy: 1.185 local terms energy: -108.840964 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -334.729363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.729363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.729363 (E_RNA) where: Base-Base interactions energy: -233.756 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.532 local terms energy: -100.442107 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -561.864103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.864103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.864103 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.002 local terms energy: -161.468307 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.166 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -569.145337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145337 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.379 local terms energy: -170.104336 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.428 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -546.346145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.346145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.346145 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.011 local terms energy: -159.692256 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.330 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: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -537.201726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.201726 (E_RNA) where: Base-Base interactions energy: -379.974 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.011 local terms energy: -157.216541 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -527.625645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625645 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.289 local terms energy: -156.486764 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -516.500865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.500865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.500865 (E_RNA) where: Base-Base interactions energy: -362.287 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.001 local terms energy: -154.941818 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -508.050743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.050743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.050743 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.766 local terms energy: -134.840076 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -415.070493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.070493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.070493 (E_RNA) where: Base-Base interactions energy: -284.761 where: short stacking energy: -102.630 Base-Backbone interact. energy: -1.090 local terms energy: -129.219796 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -313.290350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.290350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.290350 (E_RNA) where: Base-Base interactions energy: -201.718 where: short stacking energy: -89.047 Base-Backbone interact. energy: -1.394 local terms energy: -110.178378 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -23.740 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: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -282.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.679813 (E_RNA) where: Base-Base interactions energy: -170.546 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.341 local terms energy: -111.792852 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -566.393754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.393754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393754 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.001 local terms energy: -169.559734 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -24.051 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -551.472001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472001 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.006 local terms energy: -159.405342 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -543.728265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.728265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.728265 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.002 local terms energy: -143.894422 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -522.895249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.895249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895249 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.293 local terms energy: -140.834918 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -515.364805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.364805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.364805 (E_RNA) where: Base-Base interactions energy: -360.505 where: short stacking energy: -135.656 Base-Backbone interact. energy: -0.313 local terms energy: -154.547467 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.740 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: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -506.429973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.429973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.429973 (E_RNA) where: Base-Base interactions energy: -363.518 where: short stacking energy: -137.454 Base-Backbone interact. energy: 2.673 local terms energy: -145.584678 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -42.059 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -528.021738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.021738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.021738 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.250 local terms energy: -154.624298 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.666 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -390.388333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.388333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.388333 (E_RNA) where: Base-Base interactions energy: -277.461 where: short stacking energy: -95.741 Base-Backbone interact. energy: 0.400 local terms energy: -113.328141 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -309.493574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.493574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.493574 (E_RNA) where: Base-Base interactions energy: -209.287 where: short stacking energy: -82.664 Base-Backbone interact. energy: -1.299 local terms energy: -98.906851 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -263.155586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.155586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.155586 (E_RNA) where: Base-Base interactions energy: -173.761 where: short stacking energy: -59.408 Base-Backbone interact. energy: -0.578 local terms energy: -88.882030 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -560.412158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412158 (E_RNA) where: Base-Base interactions energy: -401.226 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.004 local terms energy: -159.182627 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -560.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253296 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.001 local terms energy: -163.056128 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -538.114368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114368 (E_RNA) where: Base-Base interactions energy: -382.151 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.006 local terms energy: -155.957404 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -531.110407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.110407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110407 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.000 local terms energy: -151.238705 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -532.107874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.107874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.107874 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.002 local terms energy: -154.827335 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -519.629042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629042 (E_RNA) where: Base-Base interactions energy: -369.136 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.046 local terms energy: -150.964217 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.944 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: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -513.556505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.556505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.556505 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.291 local terms energy: -135.715000 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.833 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: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -436.893623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.893623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.893623 (E_RNA) where: Base-Base interactions energy: -314.697 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.516 local terms energy: -121.871108 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -349.273959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.273959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.273959 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.067 local terms energy: -115.739505 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -26.386 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -276.120649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.120649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.120649 (E_RNA) where: Base-Base interactions energy: -173.758 where: short stacking energy: -69.702 Base-Backbone interact. energy: -0.320 local terms energy: -102.041859 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -559.908574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.908574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908574 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.307 local terms energy: -158.176138 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.919 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: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -554.923838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.923838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923838 (E_RNA) where: Base-Base interactions energy: -394.427 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.001 local terms energy: -160.496080 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -27.932 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -541.160305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160305 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.492826 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -533.625237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625237 (E_RNA) where: Base-Base interactions energy: -373.619 where: short stacking energy: -146.478 Base-Backbone interact. energy: 0.324 local terms energy: -160.330031 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -27.094 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: 238 Temperature: 1.100000 Total energy: -528.803205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.803205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803205 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.042 local terms energy: -147.167497 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.860 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: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -514.471003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.471003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.471003 (E_RNA) where: Base-Base interactions energy: -366.245 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.001 local terms energy: -149.064042 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -503.649481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.649481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.649481 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.005 local terms energy: -143.649163 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -417.760100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.760100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.760100 (E_RNA) where: Base-Base interactions energy: -299.733 where: short stacking energy: -112.778 Base-Backbone interact. energy: 1.966 local terms energy: -119.993201 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -301.783736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.783736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.783736 (E_RNA) where: Base-Base interactions energy: -201.088 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.713 local terms energy: -99.982981 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -17.028 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -373.679977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.679977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.679977 (E_RNA) where: Base-Base interactions energy: -262.367 where: short stacking energy: -105.028 Base-Backbone interact. energy: 0.905 local terms energy: -112.218212 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -561.397948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397948 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.123 local terms energy: -159.035627 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -554.349264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.349264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.349264 (E_RNA) where: Base-Base interactions energy: -391.617 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.730746 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.260 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -538.266402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266402 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.004 local terms energy: -149.553992 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -532.560813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560813 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.418 local terms energy: -158.277599 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.031 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -517.088038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088038 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.041 local terms energy: -152.273484 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -518.809546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809546 (E_RNA) where: Base-Base interactions energy: -374.066 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.012 local terms energy: -144.732023 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.046 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -507.916505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.916505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.916505 (E_RNA) where: Base-Base interactions energy: -363.151 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.027 local terms energy: -145.489163 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -408.969789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.969789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.969789 (E_RNA) where: Base-Base interactions energy: -294.618 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.418 local terms energy: -113.933526 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -32.452 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -292.872423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.872423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.872423 (E_RNA) where: Base-Base interactions energy: -182.720 where: short stacking energy: -73.379 Base-Backbone interact. energy: 0.305 local terms energy: -110.457487 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -365.436198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.436198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.436198 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.063 local terms energy: -116.928879 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -29.845 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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -568.643166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643166 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.002 local terms energy: -171.542774 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -26.864 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: 240 Temperature: 0.950000 Total energy: -550.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.332115 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.014 local terms energy: -164.102296 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -549.412884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.412884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.412884 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.001 local terms energy: -155.675696 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -526.640089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.640089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640089 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.009 local terms energy: -144.229253 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.207 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -530.231055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.231055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.231055 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.043 local terms energy: -154.488655 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -520.657725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.657725 (E_RNA) where: Base-Base interactions energy: -379.274 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.021 local terms energy: -141.363069 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -509.601153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.601153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.601153 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.004 local terms energy: -146.427480 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.370 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: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -406.239423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.239423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.239423 (E_RNA) where: Base-Base interactions energy: -281.944 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.350 local terms energy: -125.054338 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -358.801534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.801534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.801534 (E_RNA) where: Base-Base interactions energy: -253.894 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.013 local terms energy: -104.894327 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -305.764215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.764215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.764215 (E_RNA) where: Base-Base interactions energy: -198.248 where: short stacking energy: -79.184 Base-Backbone interact. energy: -0.189 local terms energy: -107.327770 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -12.948 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -564.832405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832405 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.001 local terms energy: -165.011561 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -542.040850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.040850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040850 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.353 local terms energy: -148.074681 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -538.295412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.295412 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.007 local terms energy: -154.196515 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -529.678416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678416 (E_RNA) where: Base-Base interactions energy: -377.734 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.045 local terms energy: -151.898979 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.648 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -526.824418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824418 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.517 local terms energy: -157.996935 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -509.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.336314 (E_RNA) where: Base-Base interactions energy: -360.784 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.790 local terms energy: -147.762162 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -42.157 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: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -511.617772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.617772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617772 (E_RNA) where: Base-Base interactions energy: -376.299 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.003 local terms energy: -135.315868 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -404.811009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.811009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.811009 (E_RNA) where: Base-Base interactions energy: -283.111 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.449 local terms energy: -121.291611 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -352.933772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.933772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.933772 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.748 local terms energy: -113.780613 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -17.323 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: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -304.825359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.825359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.825359 (E_RNA) where: Base-Base interactions energy: -208.405 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.618 local terms energy: -95.802660 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -555.179714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.179714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.179714 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.003 local terms energy: -166.186658 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -548.406567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406567 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.009 local terms energy: -151.552923 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -28.384 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -547.630911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.630911 (E_RNA) where: Base-Base interactions energy: -384.939 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.001 local terms energy: -162.690987 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -541.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493207 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.001 local terms energy: -148.486016 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -51.342 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: 242 Temperature: 1.100000 Total energy: -523.891939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.891939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891939 (E_RNA) where: Base-Base interactions energy: -379.370 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.145 local terms energy: -144.376988 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -504.890984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.890984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.890984 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.532 local terms energy: -149.158292 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -509.809681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.809681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.809681 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -136.989 Base-Backbone interact. energy: -0.094 local terms energy: -144.892808 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -390.509113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.509113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.509113 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -102.306 Base-Backbone interact. energy: 0.014 local terms energy: -122.231871 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -311.018346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.018346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.018346 (E_RNA) where: Base-Base interactions energy: -200.087 where: short stacking energy: -82.340 Base-Backbone interact. energy: -1.193 local terms energy: -110.139522 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -343.240330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.240330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.240330 (E_RNA) where: Base-Base interactions energy: -228.229 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.366 local terms energy: -115.925242 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -556.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306264 (E_RNA) where: Base-Base interactions energy: -390.839 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.041 local terms energy: -166.010539 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -559.411862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.411862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.411862 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.290 local terms energy: -159.518794 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -543.180195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.180195 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.045 local terms energy: -154.169256 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.756 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -538.362676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.362676 (E_RNA) where: Base-Base interactions energy: -382.419 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.001 local terms energy: -156.062299 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.063 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: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -528.239589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.239589 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -145.056 Base-Backbone interact. energy: -0.006 local terms energy: -158.219628 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.869 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: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -529.234134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.234134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.234134 (E_RNA) where: Base-Base interactions energy: -379.773 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.006 local terms energy: -149.454814 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.926 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -501.129513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.129513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.129513 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.083 local terms energy: -133.909850 where: bonds (distance) C4'-P energy: -8.174 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -390.454414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.454414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454414 (E_RNA) where: Base-Base interactions energy: -291.068 where: short stacking energy: -101.655 Base-Backbone interact. energy: -0.774 local terms energy: -98.612008 where: bonds (distance) C4'-P energy: -4.054 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -313.098654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.098654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.098654 (E_RNA) where: Base-Base interactions energy: -204.229 where: short stacking energy: -88.054 Base-Backbone interact. energy: -0.097 local terms energy: -108.772640 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -20.839 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -293.887958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.887958 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -84.869 Base-Backbone interact. energy: -0.531 local terms energy: -92.173856 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -16.575 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -562.207449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.207449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.207449 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.099 local terms energy: -164.555874 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -537.979724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.979724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979724 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.210 local terms energy: -156.871654 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.959 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: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -546.354874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.354874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.354874 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.001 local terms energy: -158.937034 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.991 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -537.149625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.149625 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.027 local terms energy: -150.986486 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -519.673104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.673104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.673104 (E_RNA) where: Base-Base interactions energy: -380.690 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.002 local terms energy: -138.980620 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -44.516 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -506.810788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.810788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.810788 (E_RNA) where: Base-Base interactions energy: -343.465 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.055 local terms energy: -163.291433 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -515.160287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.160287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.160287 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.040 local terms energy: -136.140842 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -389.192364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.192364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192364 (E_RNA) where: Base-Base interactions energy: -259.714 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.616 local terms energy: -128.991500 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -313.973320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.973320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973320 (E_RNA) where: Base-Base interactions energy: -205.021 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.558 local terms energy: -108.393801 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -338.156146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.156146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.156146 (E_RNA) where: Base-Base interactions energy: -218.221 where: short stacking energy: -91.960 Base-Backbone interact. energy: 0.088 local terms energy: -120.023230 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -557.182536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.182536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182536 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.075 local terms energy: -158.137698 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -545.119982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.119982 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.003 local terms energy: -156.373693 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.168 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: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -537.651985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.651985 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.581 local terms energy: -157.923430 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.102 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: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -536.364535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.364535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.364535 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.004 local terms energy: -151.445359 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -45.326 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -519.726223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.726223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.726223 (E_RNA) where: Base-Base interactions energy: -373.372 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.167 local terms energy: -146.187242 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -18.428 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -499.081099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.081099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.081099 (E_RNA) where: Base-Base interactions energy: -350.325 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.015 local terms energy: -149.368533 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -507.291348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.291348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.291348 (E_RNA) where: Base-Base interactions energy: -367.369 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.019 local terms energy: -139.903110 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -398.033837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.033837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.033837 (E_RNA) where: Base-Base interactions energy: -287.956 where: short stacking energy: -106.008 Base-Backbone interact. energy: 0.297 local terms energy: -110.374880 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -25.209 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -302.364499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.364499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.364499 (E_RNA) where: Base-Base interactions energy: -192.427 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.189 local terms energy: -109.748765 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -327.145409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.145409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.145409 (E_RNA) where: Base-Base interactions energy: -215.179 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.707 local terms energy: -111.259614 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -23.087 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: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -555.097237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097237 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.610 local terms energy: -157.881298 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.086 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: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -558.952898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.952898 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.005 local terms energy: -160.192484 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.335 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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -543.271072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.271072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271072 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.020 local terms energy: -152.473135 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.006 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -524.647097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.647097 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.002 local terms energy: -149.108978 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -18.133 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: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -507.557615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.557615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.557615 (E_RNA) where: Base-Base interactions energy: -372.329 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.005 local terms energy: -137.128712 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -501.641465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.641465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.641465 (E_RNA) where: Base-Base interactions energy: -361.051 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.075 local terms energy: -140.515422 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -492.276303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.276303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.276303 (E_RNA) where: Base-Base interactions energy: -360.191 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.156 local terms energy: -132.125330 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -335.456367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.456367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.456367 (E_RNA) where: Base-Base interactions energy: -221.838 where: short stacking energy: -85.862 Base-Backbone interact. energy: -0.188 local terms energy: -113.430445 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -380.767650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.767650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.767650 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.048 local terms energy: -117.917872 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -279.936992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.936992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.936992 (E_RNA) where: Base-Base interactions energy: -173.702 where: short stacking energy: -73.667 Base-Backbone interact. energy: 1.268 local terms energy: -107.502026 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -554.926232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.926232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.926232 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.000 local terms energy: -165.402653 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -552.831307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.831307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831307 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.211 local terms energy: -165.278324 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.131 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -543.751806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.751806 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.442223 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -531.344342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.344342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.344342 (E_RNA) where: Base-Base interactions energy: -373.908 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.083 local terms energy: -157.353099 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -516.349922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.349922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.349922 (E_RNA) where: Base-Base interactions energy: -361.270 where: short stacking energy: -141.678 Base-Backbone interact. energy: -1.001 local terms energy: -154.889297 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -521.220605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.220605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.220605 (E_RNA) where: Base-Base interactions energy: -373.926 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.274 local terms energy: -147.125781 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -501.457219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.457219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.457219 (E_RNA) where: Base-Base interactions energy: -361.843 where: short stacking energy: -138.223 Base-Backbone interact. energy: -0.003 local terms energy: -139.612091 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -378.010463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.010463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.010463 (E_RNA) where: Base-Base interactions energy: -259.609 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.274 local terms energy: -118.127950 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -297.936672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.936672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.936672 (E_RNA) where: Base-Base interactions energy: -195.278 where: short stacking energy: -71.970 Base-Backbone interact. energy: -0.265 local terms energy: -102.394156 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -274.724254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.724254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.724254 (E_RNA) where: Base-Base interactions energy: -178.638 where: short stacking energy: -67.342 Base-Backbone interact. energy: 1.047 local terms energy: -97.133002 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -10.645 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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -560.243868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243868 (E_RNA) where: Base-Base interactions energy: -398.456 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.027 local terms energy: -161.760443 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -19.751 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -555.992748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.992748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.992748 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.027 local terms energy: -158.210624 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -544.084816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.084816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084816 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.004 local terms energy: -156.773912 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -538.511507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.511507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.511507 (E_RNA) where: Base-Base interactions energy: -390.380 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.009 local terms energy: -148.122328 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -525.462955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.462955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.462955 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.217 local terms energy: -151.553526 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -526.589527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.589527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.589527 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.043 local terms energy: -148.942580 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -500.114729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.114729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114729 (E_RNA) where: Base-Base interactions energy: -352.402 where: short stacking energy: -140.904 Base-Backbone interact. energy: -0.217 local terms energy: -147.495171 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -46.839 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -385.124757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.124757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.124757 (E_RNA) where: Base-Base interactions energy: -263.195 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.141 local terms energy: -121.789021 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -273.609560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.609560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.609560 (E_RNA) where: Base-Base interactions energy: -177.163 where: short stacking energy: -71.436 Base-Backbone interact. energy: -1.040 local terms energy: -95.406030 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -243.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.406097 (E_RNA) where: Base-Base interactions energy: -147.688 where: short stacking energy: -55.610 Base-Backbone interact. energy: -0.544 local terms energy: -95.174529 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -7.593 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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -555.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.322344 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.020 local terms energy: -163.546795 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -549.310478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.310478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.310478 (E_RNA) where: Base-Base interactions energy: -391.404 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.002 local terms energy: -158.084666 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.337 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: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -534.029076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.029076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.029076 (E_RNA) where: Base-Base interactions energy: -372.351 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.577 local terms energy: -161.101059 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -544.905863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905863 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.316 local terms energy: -153.366547 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.015 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: 249 Temperature: 1.100000 Total energy: -529.589825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.589825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.589825 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.011 local terms energy: -148.282457 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.659 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: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -510.925854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.925854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.925854 (E_RNA) where: Base-Base interactions energy: -380.912 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.246 local terms energy: -129.768052 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.646 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -509.192033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.192033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.192033 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.002 local terms energy: -146.154283 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -410.900151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.900151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.900151 (E_RNA) where: Base-Base interactions energy: -292.014 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.295 local terms energy: -118.591430 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -245.016495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.016495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.016495 (E_RNA) where: Base-Base interactions energy: -155.158 where: short stacking energy: -69.915 Base-Backbone interact. energy: 0.849 local terms energy: -90.813101 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -262.796361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.796361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.796361 (E_RNA) where: Base-Base interactions energy: -160.881 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.247 local terms energy: -101.668901 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -556.596142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.596142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596142 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.008 local terms energy: -162.634502 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -25.060 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -540.569058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.569058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.569058 (E_RNA) where: Base-Base interactions energy: -387.324 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.012 local terms energy: -153.679681 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.286 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: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -550.756264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.756264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.756264 (E_RNA) where: Base-Base interactions energy: -386.524 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.580 local terms energy: -163.651718 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -22.951 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -544.071956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.071956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071956 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.003 local terms energy: -155.185283 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -27.212 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -533.406668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.406668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.406668 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.003 local terms energy: -150.391137 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.130 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -522.236752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.236752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236752 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.005 local terms energy: -151.006059 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.183 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -513.253434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.253434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.253434 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -142.830 Base-Backbone interact. energy: -0.001 local terms energy: -150.299552 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -46.976 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -451.353916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.353916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.353916 (E_RNA) where: Base-Base interactions energy: -322.830 where: short stacking energy: -129.913 Base-Backbone interact. energy: -1.099 local terms energy: -127.424701 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -303.118771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.118771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.118771 (E_RNA) where: Base-Base interactions energy: -192.183 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.094 local terms energy: -110.842363 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -228.485885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.485885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.485885 (E_RNA) where: Base-Base interactions energy: -136.325 where: short stacking energy: -56.931 Base-Backbone interact. energy: -0.405 local terms energy: -95.030999 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -564.686062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.686062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.686062 (E_RNA) where: Base-Base interactions energy: -400.850 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.002 local terms energy: -163.834480 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -551.173505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.173505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173505 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.001 local terms energy: -163.716396 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.926 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: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -532.203753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203753 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.005 local terms energy: -152.828496 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -544.478062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.478062 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.001 local terms energy: -152.694040 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -515.050739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.050739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.050739 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.010 local terms energy: -139.949147 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -524.118627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.118627 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.025 local terms energy: -156.819761 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -20.215 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -514.936555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.936555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.936555 (E_RNA) where: Base-Base interactions energy: -365.649 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.004 local terms energy: -149.283581 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -462.037800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.037800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.037800 (E_RNA) where: Base-Base interactions energy: -317.183 where: short stacking energy: -130.630 Base-Backbone interact. energy: 2.787 local terms energy: -147.642474 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -310.437150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.437150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.437150 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.819 local terms energy: -113.274950 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -219.961117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.961117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.961117 (E_RNA) where: Base-Base interactions energy: -129.403 where: short stacking energy: -46.068 Base-Backbone interact. energy: -0.597 local terms energy: -89.960876 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -565.183335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.183335 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.014 local terms energy: -161.508096 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -554.877684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877684 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.001 local terms energy: -164.149025 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.714 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: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -541.364844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.364844 (E_RNA) where: Base-Base interactions energy: -382.983 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.000 local terms energy: -158.381288 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -26.024 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -546.806569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.806569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806569 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.002 local terms energy: -170.828383 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -530.009887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009887 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.003 local terms energy: -156.844444 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.257 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -512.064987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.064987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064987 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.163 local terms energy: -138.198903 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -47.363 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -509.596055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.596055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.596055 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -146.124 Base-Backbone interact. energy: 1.024 local terms energy: -146.463218 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -446.518638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.518638 (E_RNA) where: Base-Base interactions energy: -321.464 where: short stacking energy: -123.293 Base-Backbone interact. energy: -0.152 local terms energy: -124.902354 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -291.831291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.831291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.831291 (E_RNA) where: Base-Base interactions energy: -167.805 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.417 local terms energy: -123.608645 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -192.930388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.930388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.930388 (E_RNA) where: Base-Base interactions energy: -92.445 where: short stacking energy: -38.787 Base-Backbone interact. energy: -0.285 local terms energy: -101.031756 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -564.775926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.775926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.775926 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.124 local terms energy: -166.059317 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -552.858199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.858199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858199 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.157 local terms energy: -146.923786 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -541.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.547887 (E_RNA) where: Base-Base interactions energy: -386.319 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.009 local terms energy: -155.219781 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.408 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -540.049021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.049021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.049021 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.004 local terms energy: -157.792165 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -519.104470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.104470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.104470 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.006 local terms energy: -147.422577 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.550 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -508.108540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.108540 (E_RNA) where: Base-Base interactions energy: -360.113 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.462 local terms energy: -148.549212 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -485.021933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.021933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.021933 (E_RNA) where: Base-Base interactions energy: -351.382 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.078 local terms energy: -137.085439 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -444.432028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.432028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.432028 (E_RNA) where: Base-Base interactions energy: -310.466 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.148 local terms energy: -133.818172 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -278.938493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.938493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.938493 (E_RNA) where: Base-Base interactions energy: -177.891 where: short stacking energy: -65.548 Base-Backbone interact. energy: -0.087 local terms energy: -100.960254 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -193.195304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.195304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.195304 (E_RNA) where: Base-Base interactions energy: -126.952 where: short stacking energy: -47.471 Base-Backbone interact. energy: -0.284 local terms energy: -65.959236 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -3.062 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -557.491434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491434 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.123 local terms energy: -159.377196 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.255 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -552.088207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088207 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.005 local terms energy: -167.071973 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.729 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: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -548.183083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183083 (E_RNA) where: Base-Base interactions energy: -383.653 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.003 local terms energy: -165.106084 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -535.268664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.268664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.268664 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.009 local terms energy: -150.031477 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -13.884 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -515.709210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.709210 (E_RNA) where: Base-Base interactions energy: -370.512 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.013 local terms energy: -145.568398 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -517.138346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.138346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138346 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.011 local terms energy: -155.905341 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -512.748966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.748966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.748966 (E_RNA) where: Base-Base interactions energy: -373.149 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.004 local terms energy: -139.596008 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -454.149857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.149857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.149857 (E_RNA) where: Base-Base interactions energy: -316.467 where: short stacking energy: -127.798 Base-Backbone interact. energy: 1.079 local terms energy: -138.761879 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -283.329537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.329537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.329537 (E_RNA) where: Base-Base interactions energy: -181.304 where: short stacking energy: -78.301 Base-Backbone interact. energy: 0.171 local terms energy: -102.196595 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -220.251814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.251814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.251814 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -66.451 Base-Backbone interact. energy: -3.438 local terms energy: -82.557614 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -9.164 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -568.788598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.788598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.788598 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.002 local terms energy: -165.582745 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -553.520650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.520650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.520650 (E_RNA) where: Base-Base interactions energy: -388.361 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.000 local terms energy: -165.159469 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -541.113936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113936 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.004 local terms energy: -155.156249 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.820 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -538.019798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.019798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019798 (E_RNA) where: Base-Base interactions energy: -387.139 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.240 local terms energy: -150.641074 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -26.181 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -521.814478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814478 (E_RNA) where: Base-Base interactions energy: -376.367 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.057 local terms energy: -145.390461 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -522.962433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.962433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.962433 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.281 local terms energy: -146.676664 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.603 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -509.912074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.912074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.912074 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.043 local terms energy: -134.010762 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -48.190 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: 255 Temperature: 1.250000 Total energy: -454.056828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.056828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.056828 (E_RNA) where: Base-Base interactions energy: -313.878 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.010 local terms energy: -140.168948 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -323.402096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.402096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.402096 (E_RNA) where: Base-Base interactions energy: -215.885 where: short stacking energy: -90.359 Base-Backbone interact. energy: -1.522 local terms energy: -105.995421 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -21.455 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -238.700687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.700687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.700687 (E_RNA) where: Base-Base interactions energy: -135.460 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.888 local terms energy: -102.352618 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -556.309587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.309587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309587 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.021 local terms energy: -163.618509 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -543.374255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.374255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.374255 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.015 local terms energy: -155.452871 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -537.398203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.398203 (E_RNA) where: Base-Base interactions energy: -391.886 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.006 local terms energy: -145.506391 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -542.312662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.312662 (E_RNA) where: Base-Base interactions energy: -389.187 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.001 local terms energy: -153.149820 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -532.928502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.928502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.928502 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.299 local terms energy: -153.688743 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -22.389 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: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -518.514344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.514344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.514344 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.042 local terms energy: -141.310872 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -44.267 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -502.010932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.010932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.010932 (E_RNA) where: Base-Base interactions energy: -359.805 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.010 local terms energy: -142.195712 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -471.443462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.443462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.443462 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.035 local terms energy: -131.280789 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -302.417672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417672 (E_RNA) where: Base-Base interactions energy: -194.161 where: short stacking energy: -85.887 Base-Backbone interact. energy: 0.668 local terms energy: -108.924780 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -245.980606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.980606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.980606 (E_RNA) where: Base-Base interactions energy: -182.568 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.169 local terms energy: -64.997159 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -0.227 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -559.977658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.977658 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.053 local terms energy: -165.020303 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -559.441782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441782 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.613 local terms energy: -165.000433 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -547.216979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.216979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216979 (E_RNA) where: Base-Base interactions energy: -390.258 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.002 local terms energy: -156.957229 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -538.008653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008653 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.016 local terms energy: -153.360132 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -523.204219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.204219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.204219 (E_RNA) where: Base-Base interactions energy: -373.984 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.002 local terms energy: -149.217892 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.933 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -521.335196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.335196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.335196 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.006 local terms energy: -137.824583 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -505.586166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586166 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.227 local terms energy: -138.144127 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -506.142455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.142455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.142455 (E_RNA) where: Base-Base interactions energy: -353.254 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.250 local terms energy: -152.638144 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -277.585078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.585078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.585078 (E_RNA) where: Base-Base interactions energy: -181.492 where: short stacking energy: -84.477 Base-Backbone interact. energy: -0.553 local terms energy: -95.539654 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -271.371389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.371389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.371389 (E_RNA) where: Base-Base interactions energy: -175.776 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.387 local terms energy: -95.208354 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -552.897425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.897425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897425 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.003 local terms energy: -161.409715 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -555.450536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450536 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.029 local terms energy: -163.505148 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -27.288 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -544.180215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.180215 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.001 local terms energy: -159.619686 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -530.694716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.694716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.694716 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.045 local terms energy: -151.622778 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -46.957 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: 258 Temperature: 1.100000 Total energy: -518.785956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.785956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.785956 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.010 local terms energy: -136.633257 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -18.924 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -512.267803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.267803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267803 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.073 local terms energy: -139.683712 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.848 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: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -488.426217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.426217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.426217 (E_RNA) where: Base-Base interactions energy: -349.824 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.225 local terms energy: -138.378008 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.106 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -492.362826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.362826 (E_RNA) where: Base-Base interactions energy: -356.799 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.005 local terms energy: -135.558456 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -282.941828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.941828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.941828 (E_RNA) where: Base-Base interactions energy: -175.718 where: short stacking energy: -75.526 Base-Backbone interact. energy: -1.593 local terms energy: -105.817181 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -293.876491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.876491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.876491 (E_RNA) where: Base-Base interactions energy: -187.441 where: short stacking energy: -81.344 Base-Backbone interact. energy: -0.581 local terms energy: -105.854481 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -17.885 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -553.925142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925142 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.336 local terms energy: -158.566299 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -554.362762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.362762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362762 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -149.898 Base-Backbone interact. energy: 2.128 local terms energy: -164.439285 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.532 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -536.077505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077505 (E_RNA) where: Base-Base interactions energy: -375.490 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.001 local terms energy: -160.585804 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -26.973 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -517.481189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.481189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.481189 (E_RNA) where: Base-Base interactions energy: -364.450 where: short stacking energy: -132.311 Base-Backbone interact. energy: -0.043 local terms energy: -152.988205 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -46.245 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -523.372227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.372227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.372227 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.024 local terms energy: -162.105936 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -509.702613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.702613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.702613 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.056 local terms energy: -146.344934 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -501.967738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.967738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.967738 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.217 local terms energy: -140.283788 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -499.607719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.607719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607719 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.002 local terms energy: -133.422793 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -18.876 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -304.481646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.481646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.481646 (E_RNA) where: Base-Base interactions energy: -185.624 where: short stacking energy: -85.545 Base-Backbone interact. energy: 0.542 local terms energy: -119.398989 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -24.317 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -293.849964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.849964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.849964 (E_RNA) where: Base-Base interactions energy: -181.599 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.202 local terms energy: -112.048694 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -553.367241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.367241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.367241 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.012 local terms energy: -156.091993 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -548.577471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577471 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.004 local terms energy: -153.644170 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.306 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: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -547.702345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702345 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.165 local terms energy: -153.229256 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.161 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: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -534.778738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.778738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778738 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.013 local terms energy: -150.799756 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -48.662 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -529.818815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.818815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.818815 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.001 local terms energy: -158.808097 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.031 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -506.626173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.626173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.626173 (E_RNA) where: Base-Base interactions energy: -368.098 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.002 local terms energy: -138.526534 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -42.667 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: 260 Temperature: 1.200000 Total energy: -510.339780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.339780 (E_RNA) where: Base-Base interactions energy: -362.640 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.024 local terms energy: -147.676510 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -483.198315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.198315 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.003 local terms energy: -138.110295 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -41.537 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -304.298083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.298083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.298083 (E_RNA) where: Base-Base interactions energy: -210.001 where: short stacking energy: -83.650 Base-Backbone interact. energy: 0.738 local terms energy: -95.035059 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -13.647 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -280.804866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.804866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.804866 (E_RNA) where: Base-Base interactions energy: -182.497 where: short stacking energy: -72.284 Base-Backbone interact. energy: 0.240 local terms energy: -98.548567 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -562.858900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.858900 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.006 local terms energy: -170.567646 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -544.804738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804738 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.002 local terms energy: -166.622563 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.531 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: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -535.401677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.401677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.401677 (E_RNA) where: Base-Base interactions energy: -384.313 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.001 local terms energy: -152.776246 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.079 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: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -536.320058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.320058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320058 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.006 local terms energy: -158.245825 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -527.343978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.343978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.343978 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -146.630 Base-Backbone interact. energy: -0.001 local terms energy: -150.832232 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -527.723804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.723804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.723804 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.064 local terms energy: -149.684057 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -46.989 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: 261 Temperature: 1.200000 Total energy: -493.684313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.684313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.684313 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.016 local terms energy: -134.581289 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -486.997282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.997282 (E_RNA) where: Base-Base interactions energy: -361.106 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.581 local terms energy: -125.310863 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.694 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -312.329287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.329287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.329287 (E_RNA) where: Base-Base interactions energy: -201.840 where: short stacking energy: -86.610 Base-Backbone interact. energy: 1.053 local terms energy: -111.542932 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -289.299476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.299476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.299476 (E_RNA) where: Base-Base interactions energy: -182.789 where: short stacking energy: -82.451 Base-Backbone interact. energy: -2.383 local terms energy: -104.127248 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -564.474099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.474099 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.001 local terms energy: -163.742295 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -559.247498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247498 (E_RNA) where: Base-Base interactions energy: -393.696 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.000 local terms energy: -165.551179 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.960 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -524.709821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.709821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.709821 (E_RNA) where: Base-Base interactions energy: -376.362 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.027 local terms energy: -148.320557 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -48.792 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: 262 Temperature: 1.050000 Total energy: -536.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.392986 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.030 local terms energy: -148.744827 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.273 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -534.564295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.564295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564295 (E_RNA) where: Base-Base interactions energy: -379.549 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.000 local terms energy: -155.015020 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -519.760561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.760561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.760561 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.242 local terms energy: -147.207811 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -502.647986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.647986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647986 (E_RNA) where: Base-Base interactions energy: -360.961 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.016 local terms energy: -141.670615 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -45.151 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -448.607315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.607315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.607315 (E_RNA) where: Base-Base interactions energy: -325.396 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.211 local terms energy: -123.000383 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -288.131900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.131900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.131900 (E_RNA) where: Base-Base interactions energy: -178.708 where: short stacking energy: -72.754 Base-Backbone interact. energy: -1.214 local terms energy: -108.208988 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -290.156651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.156651 (E_RNA) where: Base-Base interactions energy: -185.099 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.088 local terms energy: -105.998589 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -560.716902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.716902 (E_RNA) where: Base-Base interactions energy: -397.224 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.042 local terms energy: -163.450595 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.164 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -546.742331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.742331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742331 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.003 local terms energy: -159.014821 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.655 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -533.141864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.141864 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.020 local terms energy: -154.006518 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -46.957 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -544.217006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.217006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217006 (E_RNA) where: Base-Base interactions energy: -396.685 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.007 local terms energy: -147.524392 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.356 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -522.899949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.899949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899949 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.603 local terms energy: -150.576985 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -25.839 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: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -527.364178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.364178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.364178 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.349 local terms energy: -146.952873 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -514.842267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.842267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.842267 (E_RNA) where: Base-Base interactions energy: -377.435 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.222 local terms energy: -137.260693 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -460.633985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.633985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.633985 (E_RNA) where: Base-Base interactions energy: -329.438 where: short stacking energy: -126.276 Base-Backbone interact. energy: -0.211 local terms energy: -130.984799 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -289.985810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.985810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.985810 (E_RNA) where: Base-Base interactions energy: -187.713 where: short stacking energy: -74.730 Base-Backbone interact. energy: -0.989 local terms energy: -102.684686 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -274.932745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.932745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.932745 (E_RNA) where: Base-Base interactions energy: -160.709 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.300 local terms energy: -113.923849 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -14.842 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -561.263848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.263848 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.004 local terms energy: -166.502633 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.561 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -563.397385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.397385 (E_RNA) where: Base-Base interactions energy: -398.481 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.405 local terms energy: -164.511360 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -549.709001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.709001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.709001 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -145.108 Base-Backbone interact. energy: 0.356 local terms energy: -163.914135 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.888 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -539.503151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503151 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.015 local terms energy: -153.811978 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.096 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -534.448940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.448940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.448940 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.002 local terms energy: -149.223623 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.828 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -510.358983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.358983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358983 (E_RNA) where: Base-Base interactions energy: -378.461 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.096 local terms energy: -131.928229 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.811 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: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -465.939618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.939618 (E_RNA) where: Base-Base interactions energy: -331.147 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.122 local terms energy: -134.670161 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.120 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: 264 Temperature: 1.250000 Total energy: -501.041886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.041886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.041886 (E_RNA) where: Base-Base interactions energy: -365.265 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.409 local terms energy: -135.367517 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -245.768596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.768596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.768596 (E_RNA) where: Base-Base interactions energy: -141.647 where: short stacking energy: -61.673 Base-Backbone interact. energy: 0.270 local terms energy: -104.391943 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -8.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -274.657386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.657386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.657386 (E_RNA) where: Base-Base interactions energy: -175.332 where: short stacking energy: -73.187 Base-Backbone interact. energy: 0.571 local terms energy: -101.929636 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -10.322 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: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -551.693185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.693185 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.241 local terms energy: -163.720823 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -547.811072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.811072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811072 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.159 local terms energy: -156.323321 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -545.777878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.777878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777878 (E_RNA) where: Base-Base interactions energy: -401.044 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.006 local terms energy: -145.055249 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -533.173560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.173560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173560 (E_RNA) where: Base-Base interactions energy: -390.829 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.051 local terms energy: -142.292914 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.861 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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -529.159550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.159550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.159550 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.218 local terms energy: -158.109501 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -518.158856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.158856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.158856 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.592 local terms energy: -149.083892 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.827 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -455.837039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.837039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.837039 (E_RNA) where: Base-Base interactions energy: -327.965 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.289 local terms energy: -127.583276 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -510.194004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.194004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194004 (E_RNA) where: Base-Base interactions energy: -381.160 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.051 local terms energy: -129.112805 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -326.384509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.384509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.384509 (E_RNA) where: Base-Base interactions energy: -213.316 where: short stacking energy: -87.097 Base-Backbone interact. energy: -0.407 local terms energy: -112.661403 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -22.330 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -269.655365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.655365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.655365 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -63.432 Base-Backbone interact. energy: 0.165 local terms energy: -103.597431 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -556.542021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542021 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -162.402551 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -554.655107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655107 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.004 local terms energy: -155.612060 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.091 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -549.036501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036501 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.290 local terms energy: -159.037614 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.404 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: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -535.958559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.958559 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.016 local terms energy: -161.895644 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -530.096382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096382 (E_RNA) where: Base-Base interactions energy: -372.164 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.066 local terms energy: -157.866757 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -48.779 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -524.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.668990 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.003 local terms energy: -136.099268 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.829 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: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -508.087851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.087851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.087851 (E_RNA) where: Base-Base interactions energy: -359.450 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.293 local terms energy: -148.345622 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -425.586864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.586864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.586864 (E_RNA) where: Base-Base interactions energy: -294.533 where: short stacking energy: -113.155 Base-Backbone interact. energy: -0.201 local terms energy: -130.853793 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.713 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -226.289917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.289917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.289917 (E_RNA) where: Base-Base interactions energy: -141.548 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.340 local terms energy: -84.402083 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -302.543255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.543255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.543255 (E_RNA) where: Base-Base interactions energy: -191.358 where: short stacking energy: -82.299 Base-Backbone interact. energy: 0.241 local terms energy: -114.283795 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -554.177255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.177255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.177255 (E_RNA) where: Base-Base interactions energy: -391.373 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.024 local terms energy: -162.780162 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.468 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: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -547.247777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.247777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.247777 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.123 local terms energy: -158.259676 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -20.745 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -538.698141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.698141 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.003 local terms energy: -149.216216 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -24.786 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: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -537.094710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.094710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.094710 (E_RNA) where: Base-Base interactions energy: -381.569 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.007 local terms energy: -155.519050 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -24.774 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: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -533.094694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.094694 (E_RNA) where: Base-Base interactions energy: -381.854 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.001 local terms energy: -151.519222 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -503.815629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.815629 (E_RNA) where: Base-Base interactions energy: -362.846 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.180 local terms energy: -140.789545 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.646 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -512.893313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.893313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.893313 (E_RNA) where: Base-Base interactions energy: -361.960 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.003 local terms energy: -150.930683 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.480 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -467.453988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.453988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.453988 (E_RNA) where: Base-Base interactions energy: -336.172 where: short stacking energy: -132.233 Base-Backbone interact. energy: -0.039 local terms energy: -131.243212 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -275.429269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.429269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.429269 (E_RNA) where: Base-Base interactions energy: -171.663 where: short stacking energy: -67.233 Base-Backbone interact. energy: -2.680 local terms energy: -101.086888 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -290.236022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.236022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.236022 (E_RNA) where: Base-Base interactions energy: -174.653 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.362 local terms energy: -115.221220 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -560.420780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420780 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.002 local terms energy: -165.294817 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -540.006961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.006961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006961 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.594 local terms energy: -153.207784 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -545.661365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.661365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661365 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.413 local terms energy: -156.756637 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.882 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -533.629592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.629592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.629592 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.023 local terms energy: -154.617298 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -530.442281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442281 (E_RNA) where: Base-Base interactions energy: -379.885 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.005 local terms energy: -150.551648 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.287 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: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -513.600908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.600908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.600908 (E_RNA) where: Base-Base interactions energy: -364.231 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.167 local terms energy: -149.202816 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -500.075041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.075041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.075041 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.097 local terms energy: -134.909627 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.716 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -471.092666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.092666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.092666 (E_RNA) where: Base-Base interactions energy: -342.845 where: short stacking energy: -127.413 Base-Backbone interact. energy: -0.035 local terms energy: -128.212444 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -311.562472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.562472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.562472 (E_RNA) where: Base-Base interactions energy: -205.147 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.431 local terms energy: -105.984190 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -249.407309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.407309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.407309 (E_RNA) where: Base-Base interactions energy: -156.230 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.765 local terms energy: -92.411674 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -15.136 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -560.011135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.011135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011135 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.000 local terms energy: -160.045125 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -542.624444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624444 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.001 local terms energy: -161.753018 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -526.751860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.751860 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.244 local terms energy: -143.837491 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.213 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: 7.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -533.611897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.611897 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.429 local terms energy: -153.131199 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -521.888728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.888728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.888728 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.256 local terms energy: -144.916024 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -522.393146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.393146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393146 (E_RNA) where: Base-Base interactions energy: -368.202 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.338 local terms energy: -153.853442 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -19.748 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -492.623596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.623596 (E_RNA) where: Base-Base interactions energy: -357.702 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.283 local terms energy: -136.537610 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -441.642311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.642311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.642311 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -112.426 Base-Backbone interact. energy: 0.995 local terms energy: -132.217799 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -36.607 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -312.819396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.819396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.819396 (E_RNA) where: Base-Base interactions energy: -192.632 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.217 local terms energy: -119.970466 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -270.617678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.617678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.617678 (E_RNA) where: Base-Base interactions energy: -169.450 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.497 local terms energy: -100.670652 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -555.735130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.735130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735130 (E_RNA) where: Base-Base interactions energy: -394.384 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.002 local terms energy: -161.370542 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -556.808718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808718 (E_RNA) where: Base-Base interactions energy: -400.959 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.529 local terms energy: -155.321518 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.869 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: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -547.788638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.788638 (E_RNA) where: Base-Base interactions energy: -390.513 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.003 local terms energy: -157.271862 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -525.675274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.675274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.675274 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -148.253 Base-Backbone interact. energy: 0.059 local terms energy: -143.894737 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -530.539530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539530 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.025 local terms energy: -155.193107 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.254 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -528.567163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.567163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567163 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.020 local terms energy: -160.898693 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -490.512366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.512366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512366 (E_RNA) where: Base-Base interactions energy: -358.960 where: short stacking energy: -134.133 Base-Backbone interact. energy: -0.086 local terms energy: -132.013052 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.777 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: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -447.560624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.560624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.560624 (E_RNA) where: Base-Base interactions energy: -318.739 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.142 local terms energy: -128.679784 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -327.420347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.420347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.420347 (E_RNA) where: Base-Base interactions energy: -224.381 where: short stacking energy: -85.966 Base-Backbone interact. energy: 0.728 local terms energy: -103.768204 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -309.102618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.102618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.102618 (E_RNA) where: Base-Base interactions energy: -201.715 where: short stacking energy: -74.055 Base-Backbone interact. energy: 0.110 local terms energy: -107.497848 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -568.220524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.220524 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.218 local terms energy: -167.353264 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -547.660136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.660136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660136 (E_RNA) where: Base-Base interactions energy: -380.460 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.003 local terms energy: -167.197346 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -27.268 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -546.939112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939112 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.272 local terms energy: -155.000094 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -548.331989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.331989 (E_RNA) where: Base-Base interactions energy: -394.649 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.005 local terms energy: -153.677549 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -20.849 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -526.746168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.746168 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.015 local terms energy: -142.496254 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -502.144888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.144888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.144888 (E_RNA) where: Base-Base interactions energy: -347.913 where: short stacking energy: -128.329 Base-Backbone interact. energy: -0.084 local terms energy: -154.311277 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -495.633868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.633868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.633868 (E_RNA) where: Base-Base interactions energy: -343.330 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.105 local terms energy: -152.199299 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -46.286 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: 271 Temperature: 1.250000 Total energy: -459.802548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.802548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.802548 (E_RNA) where: Base-Base interactions energy: -328.139 where: short stacking energy: -127.644 Base-Backbone interact. energy: -0.078 local terms energy: -131.585878 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -315.747124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.747124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.747124 (E_RNA) where: Base-Base interactions energy: -198.280 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.804 local terms energy: -116.663604 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -316.606880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.606880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.606880 (E_RNA) where: Base-Base interactions energy: -196.961 where: short stacking energy: -83.147 Base-Backbone interact. energy: -1.862 local terms energy: -117.783456 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -22.005 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: 272 Temperature: 0.900000 Total energy: -562.251937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251937 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.001 local terms energy: -164.841129 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -531.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.484416 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -144.799 Base-Backbone interact. energy: -0.002 local terms energy: -152.910402 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -45.484 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -550.906310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.906310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.906310 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.007 local terms energy: -151.889054 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.193 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: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -530.913869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.913869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.913869 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.002 local terms energy: -157.521133 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -23.412 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -510.420109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.420109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420109 (E_RNA) where: Base-Base interactions energy: -371.356 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.113 local terms energy: -138.951524 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -525.849716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.849716 (E_RNA) where: Base-Base interactions energy: -386.275 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.002 local terms energy: -140.341239 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -23.223 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: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -478.907171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.907171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.907171 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.333 local terms energy: -145.255207 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -485.588438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.588438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.588438 (E_RNA) where: Base-Base interactions energy: -342.128 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.002 local terms energy: -143.459335 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -294.500281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.500281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.500281 (E_RNA) where: Base-Base interactions energy: -188.150 where: short stacking energy: -75.948 Base-Backbone interact. energy: -0.306 local terms energy: -106.044243 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -309.811393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.811393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.811393 (E_RNA) where: Base-Base interactions energy: -205.396 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.751 local terms energy: -103.663727 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -19.936 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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -569.321360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321360 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.003 local terms energy: -160.806790 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -549.225125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.225125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225125 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.007 local terms energy: -151.986801 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.282 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: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -546.117293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117293 (E_RNA) where: Base-Base interactions energy: -397.018 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.002 local terms energy: -149.097556 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.001 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: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -531.768455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.768455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.768455 (E_RNA) where: Base-Base interactions energy: -385.554 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.008 local terms energy: -146.206900 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -533.579109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.579109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.579109 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.003 local terms energy: -163.162983 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -519.363597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.363597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.363597 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.006 local terms energy: -139.603617 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -501.801444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.801444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.801444 (E_RNA) where: Base-Base interactions energy: -357.223 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.070 local terms energy: -144.508370 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -42.263 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: 273 Temperature: 1.250000 Total energy: -502.144107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.144107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.144107 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.019 local terms energy: -140.078661 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -293.537038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.537038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.537038 (E_RNA) where: Base-Base interactions energy: -185.687 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.640 local terms energy: -107.209957 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -299.421353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.421353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.421353 (E_RNA) where: Base-Base interactions energy: -197.130 where: short stacking energy: -82.051 Base-Backbone interact. energy: -0.457 local terms energy: -101.834466 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -16.403 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: 274 Temperature: 0.900000 Total energy: -566.831245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831245 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.046 local terms energy: -164.212038 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.123 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: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -548.184222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.184222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.184222 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.028 local terms energy: -151.353613 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.328 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: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -546.483807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.483807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483807 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.003 local terms energy: -159.356499 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -544.164941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.164941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.164941 (E_RNA) where: Base-Base interactions energy: -379.922 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.002 local terms energy: -164.240676 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -527.181557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.181557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.181557 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.002 local terms energy: -140.570061 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -524.350692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350692 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.003 local terms energy: -151.208662 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -504.877002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.877002 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -134.428 Base-Backbone interact. energy: -0.022 local terms energy: -144.340600 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -479.254825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.254825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.254825 (E_RNA) where: Base-Base interactions energy: -335.869 where: short stacking energy: -124.760 Base-Backbone interact. energy: -0.173 local terms energy: -143.212797 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.560 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -327.959804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.959804 (E_RNA) where: Base-Base interactions energy: -220.894 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.518 local terms energy: -106.773614 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -287.930737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.930737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.930737 (E_RNA) where: Base-Base interactions energy: -180.432 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.707 local terms energy: -106.791889 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -15.894 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -559.565642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565642 (E_RNA) where: Base-Base interactions energy: -399.720 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.001 local terms energy: -159.845305 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -26.702 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -554.452115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452115 (E_RNA) where: Base-Base interactions energy: -396.373 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.043 local terms energy: -158.036352 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.441 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -539.516436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.516436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.516436 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.001 local terms energy: -156.892476 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -46.461 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -541.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.930493 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.053 local terms energy: -159.989949 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -27.130 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: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -522.495285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.495285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495285 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.031 local terms energy: -154.601911 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -515.623513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.623513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.623513 (E_RNA) where: Base-Base interactions energy: -372.221 where: short stacking energy: -143.177 Base-Backbone interact. energy: -0.007 local terms energy: -143.395513 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -502.245150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.245150 (E_RNA) where: Base-Base interactions energy: -359.708 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.039 local terms energy: -142.498390 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -467.168637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.168637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.168637 (E_RNA) where: Base-Base interactions energy: -337.534 where: short stacking energy: -125.543 Base-Backbone interact. energy: -0.017 local terms energy: -129.617729 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -320.667192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.667192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.667192 (E_RNA) where: Base-Base interactions energy: -194.701 where: short stacking energy: -82.912 Base-Backbone interact. energy: -0.903 local terms energy: -125.063351 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -246.449017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.449017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.449017 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -59.645 Base-Backbone interact. energy: -0.036 local terms energy: -91.017893 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -568.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.454023 (E_RNA) where: Base-Base interactions energy: -398.039 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.000 local terms energy: -170.414108 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -552.993553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993553 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.005 local terms energy: -151.754339 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.037 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -546.637241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637241 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.157 local terms energy: -161.923743 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -532.901128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.901128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.901128 (E_RNA) where: Base-Base interactions energy: -375.512 where: short stacking energy: -150.552 Base-Backbone interact. energy: 0.305 local terms energy: -157.694154 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -21.975 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -529.729642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.729642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.729642 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.007 local terms energy: -153.116390 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.660 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -515.351002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.351002 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.078 local terms energy: -147.185039 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -44.404 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -512.155706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.155706 (E_RNA) where: Base-Base interactions energy: -371.343 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.599 local terms energy: -140.214237 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -45.677 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -509.366218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.366218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.366218 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -132.457 Base-Backbone interact. energy: 0.794 local terms energy: -148.438434 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -296.492073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.492073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.492073 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -85.205 Base-Backbone interact. energy: -0.409 local terms energy: -98.104655 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -289.078079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.078079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.078079 (E_RNA) where: Base-Base interactions energy: -173.595 where: short stacking energy: -73.350 Base-Backbone interact. energy: 0.105 local terms energy: -115.588423 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -22.232 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -562.345570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345570 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.676 local terms energy: -161.939885 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.751 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -545.039851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039851 (E_RNA) where: Base-Base interactions energy: -392.031 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.048 local terms energy: -153.814685 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.923 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: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -549.425933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425933 (E_RNA) where: Base-Base interactions energy: -387.596 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.002 local terms energy: -162.624705 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -533.726643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.726643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726643 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.002 local terms energy: -142.855533 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -523.842017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.842017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.842017 (E_RNA) where: Base-Base interactions energy: -371.511 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.011 local terms energy: -152.320380 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -510.044122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.044122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.044122 (E_RNA) where: Base-Base interactions energy: -368.677 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.001 local terms energy: -141.365984 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -507.838875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.838875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.838875 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.045 local terms energy: -144.488844 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -495.555420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.555420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.555420 (E_RNA) where: Base-Base interactions energy: -348.901 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.364 local terms energy: -146.290409 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -19.720 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -308.927377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.927377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.927377 (E_RNA) where: Base-Base interactions energy: -191.597 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.414 local terms energy: -116.975026 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -278.981565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.981565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.981565 (E_RNA) where: Base-Base interactions energy: -183.629 where: short stacking energy: -70.621 Base-Backbone interact. energy: 1.611 local terms energy: -96.963424 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -557.511984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511984 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.003 local terms energy: -157.679588 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -28.766 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: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -559.198333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198333 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.455 local terms energy: -158.877753 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -548.532063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.532063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.532063 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.006 local terms energy: -160.753056 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -536.221228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221228 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.001 local terms energy: -157.647212 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.694 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: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -516.897594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.897594 (E_RNA) where: Base-Base interactions energy: -373.374 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.289 local terms energy: -143.343640 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -517.570100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.570100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.570100 (E_RNA) where: Base-Base interactions energy: -383.576 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.003 local terms energy: -135.672273 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -496.594686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.594686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.594686 (E_RNA) where: Base-Base interactions energy: -362.241 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.085 local terms energy: -134.269357 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -15.523 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -492.422502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.422502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.422502 (E_RNA) where: Base-Base interactions energy: -354.150 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.254 local terms energy: -138.413848 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -282.880906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.880906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.880906 (E_RNA) where: Base-Base interactions energy: -183.546 where: short stacking energy: -70.861 Base-Backbone interact. energy: -0.533 local terms energy: -98.802229 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -300.514357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.514357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.514357 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.251 local terms energy: -87.437818 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -570.503198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503198 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.045 local terms energy: -160.314530 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.995 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -544.970964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.970964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970964 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.050 local terms energy: -158.606032 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -546.781419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.781419 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.005 local terms energy: -150.931786 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.418 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: 279 Temperature: 1.050000 Total energy: -533.900967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.900967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900967 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.008 local terms energy: -149.602342 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -536.127943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127943 (E_RNA) where: Base-Base interactions energy: -376.737 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.001 local terms energy: -159.390092 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -48.203 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -525.810984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.810984 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.105 local terms energy: -152.572369 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -495.903124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.903124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.903124 (E_RNA) where: Base-Base interactions energy: -359.486 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.147 local terms energy: -136.966785 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -495.687171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.687171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.687171 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.006 local terms energy: -132.397463 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -292.020335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.020335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.020335 (E_RNA) where: Base-Base interactions energy: -186.547 where: short stacking energy: -78.987 Base-Backbone interact. energy: -0.338 local terms energy: -105.134932 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -301.447193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.447193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.447193 (E_RNA) where: Base-Base interactions energy: -181.325 where: short stacking energy: -70.783 Base-Backbone interact. energy: -0.414 local terms energy: -119.707885 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -20.731 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -554.570983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.570983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.570983 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.144 local terms energy: -165.743486 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -553.792536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792536 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.003 local terms energy: -154.801881 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -549.498754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.498754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.498754 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.051 local terms energy: -162.189310 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -546.347286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.347286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.347286 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.010 local terms energy: -149.868787 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -527.751968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.751968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.751968 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.022 local terms energy: -156.410880 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -44.827 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -523.415832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.415832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.415832 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.008 local terms energy: -147.760382 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.816 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: 280 Temperature: 1.200000 Total energy: -519.867178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.867178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867178 (E_RNA) where: Base-Base interactions energy: -373.662 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.021 local terms energy: -146.184790 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -488.333584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.333584 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -139.889 Base-Backbone interact. energy: -0.162 local terms energy: -125.638737 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -293.813748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.813748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.813748 (E_RNA) where: Base-Base interactions energy: -188.692 where: short stacking energy: -74.950 Base-Backbone interact. energy: -0.451 local terms energy: -106.136754 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -320.520137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.520137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.520137 (E_RNA) where: Base-Base interactions energy: -207.097 where: short stacking energy: -80.156 Base-Backbone interact. energy: 0.684 local terms energy: -114.107363 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -21.656 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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -553.109735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.109735 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.000 local terms energy: -161.117277 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -560.708181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.708181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.708181 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.005 local terms energy: -165.573846 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -544.647731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.647731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.647731 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.007 local terms energy: -160.779362 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.325 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -528.522180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.522180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.522180 (E_RNA) where: Base-Base interactions energy: -381.927 where: short stacking energy: -144.818 Base-Backbone interact. energy: -0.043 local terms energy: -146.552416 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.260 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -522.163220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.163220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.163220 (E_RNA) where: Base-Base interactions energy: -374.235 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.292 local terms energy: -147.636881 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -509.841484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.841484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.841484 (E_RNA) where: Base-Base interactions energy: -370.045 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.334 local terms energy: -139.462985 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -514.181973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.181973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.181973 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.157 local terms energy: -143.762469 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.680 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -501.340759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.340759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340759 (E_RNA) where: Base-Base interactions energy: -359.290 where: short stacking energy: -133.711 Base-Backbone interact. energy: -0.018 local terms energy: -142.032540 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -297.725867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.725867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.725867 (E_RNA) where: Base-Base interactions energy: -191.557 where: short stacking energy: -69.728 Base-Backbone interact. energy: -0.861 local terms energy: -105.308461 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -19.081 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -303.378504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.378504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.378504 (E_RNA) where: Base-Base interactions energy: -187.160 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.233 local terms energy: -115.985333 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -16.997 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -567.001996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.001996 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.001 local terms energy: -164.869318 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.854 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: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -544.992494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.992494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.992494 (E_RNA) where: Base-Base interactions energy: -386.582 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.024 local terms energy: -158.386106 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.122 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: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -539.766085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.766085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766085 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.006 local terms energy: -145.939395 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.196 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -531.630904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.630904 (E_RNA) where: Base-Base interactions energy: -376.115 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.008 local terms energy: -155.507853 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -511.632250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.632250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.632250 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -141.295 Base-Backbone interact. energy: 0.533 local terms energy: -143.309573 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -530.094569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.094569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094569 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.001 local terms energy: -144.283035 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.552 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: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -519.302152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.302152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.302152 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.001 local terms energy: -152.938379 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -45.393 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -511.881046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.881046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.881046 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.010 local terms energy: -139.678203 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -303.226665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.226665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.226665 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -81.945 Base-Backbone interact. energy: -0.531 local terms energy: -107.914298 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -286.946576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.946576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.946576 (E_RNA) where: Base-Base interactions energy: -177.570 where: short stacking energy: -77.121 Base-Backbone interact. energy: -0.671 local terms energy: -108.705517 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -565.746284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746284 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.043 local terms energy: -160.186556 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -543.287562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.287562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287562 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.066 local terms energy: -148.288091 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -535.174772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.174772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174772 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.894 local terms energy: -161.518185 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -46.565 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -527.940797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.940797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940797 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.027 local terms energy: -140.330270 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.437 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -529.040340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.040340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.040340 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.205 local terms energy: -152.824525 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -46.658 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -529.179813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.179813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179813 (E_RNA) where: Base-Base interactions energy: -377.913 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.302 local terms energy: -151.318110 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -492.119424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119424 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.003 local terms energy: -129.892286 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -18.381 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: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -500.331643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.331643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.331643 (E_RNA) where: Base-Base interactions energy: -362.559 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.300 local terms energy: -137.472762 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -44.459 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -305.855019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.855019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.855019 (E_RNA) where: Base-Base interactions energy: -192.766 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.310 local terms energy: -112.778289 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.987 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -257.468024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.468024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.468024 (E_RNA) where: Base-Base interactions energy: -160.803 where: short stacking energy: -69.795 Base-Backbone interact. energy: 0.075 local terms energy: -96.739646 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -563.479338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479338 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.592 local terms energy: -158.674363 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -555.889639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.889639 (E_RNA) where: Base-Base interactions energy: -387.480 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.006 local terms energy: -168.404134 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -534.851246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851246 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.015 local terms energy: -142.988766 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -537.044700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.044700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.044700 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.001 local terms energy: -154.717192 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -48.022 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -531.921998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.921998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921998 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.045 local terms energy: -150.319643 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -523.008434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.008434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.008434 (E_RNA) where: Base-Base interactions energy: -373.303 where: short stacking energy: -142.549 Base-Backbone interact. energy: 0.398 local terms energy: -150.103255 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.857 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -510.101571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.101571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.101571 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.009 local terms energy: -146.658727 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -45.839 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -498.482265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.482265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.482265 (E_RNA) where: Base-Base interactions energy: -360.390 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.108 local terms energy: -137.983633 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -298.948045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.948045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.948045 (E_RNA) where: Base-Base interactions energy: -190.540 where: short stacking energy: -76.228 Base-Backbone interact. energy: 0.787 local terms energy: -109.195773 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -15.772 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -298.532266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.532266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.532266 (E_RNA) where: Base-Base interactions energy: -202.311 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.936 local terms energy: -95.284521 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -561.408572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408572 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.239 local terms energy: -161.664991 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -551.400975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400975 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.093 local terms energy: -156.095849 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -527.833472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.833472 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.008 local terms energy: -148.651473 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -538.236074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.236074 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.002 local terms energy: -160.165814 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -46.165 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -519.339233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.339233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.339233 (E_RNA) where: Base-Base interactions energy: -372.844 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.009 local terms energy: -146.485960 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -517.970167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.970167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970167 (E_RNA) where: Base-Base interactions energy: -377.028 where: short stacking energy: -146.952 Base-Backbone interact. energy: -0.003 local terms energy: -140.939834 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -16.328 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: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -503.236916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.236916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.236916 (E_RNA) where: Base-Base interactions energy: -357.476 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.192 local terms energy: -146.216704 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.941 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: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -483.914876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.914876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914876 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.032 local terms energy: -135.916823 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -308.106209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.106209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.106209 (E_RNA) where: Base-Base interactions energy: -190.085 where: short stacking energy: -76.622 Base-Backbone interact. energy: -0.223 local terms energy: -117.797839 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -318.624421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.624421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.624421 (E_RNA) where: Base-Base interactions energy: -214.429 where: short stacking energy: -81.164 Base-Backbone interact. energy: 4.454 local terms energy: -108.649379 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -561.809018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.809018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809018 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -157.149 Base-Backbone interact. energy: 0.795 local terms energy: -163.681970 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -548.134575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134575 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.001 local terms energy: -162.209753 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -547.267615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.267615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267615 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.001 local terms energy: -164.111383 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -526.897554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.897554 (E_RNA) where: Base-Base interactions energy: -372.895 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.239 local terms energy: -153.816501 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -533.442811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.442811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442811 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.003 local terms energy: -150.754312 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -522.769451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.769451 (E_RNA) where: Base-Base interactions energy: -370.412 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.007 local terms energy: -152.350173 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -46.386 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -482.264052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.264052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.264052 (E_RNA) where: Base-Base interactions energy: -347.977 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.228 local terms energy: -134.058829 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -41.649 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: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -513.545967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.545967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545967 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.004 local terms energy: -142.644087 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -311.629788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.629788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.629788 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -81.057 Base-Backbone interact. energy: -0.736 local terms energy: -113.066499 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -27.919 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: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -299.163262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.163262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.163262 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.105 local terms energy: -104.634619 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -559.367832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.367832 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.047 local terms energy: -163.401813 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -552.808483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808483 (E_RNA) where: Base-Base interactions energy: -398.573 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.097 local terms energy: -154.137957 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -537.401108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.401108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.401108 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.054 local terms energy: -147.412928 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.726 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -534.776322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.776322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.776322 (E_RNA) where: Base-Base interactions energy: -383.481 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.032 local terms energy: -151.262698 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -46.648 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -537.705497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.705497 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.007 local terms energy: -158.938170 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.937 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: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -523.613755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613755 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.002 local terms energy: -150.946071 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -463.958320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.958320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.958320 (E_RNA) where: Base-Base interactions energy: -332.626 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.276 local terms energy: -131.056303 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -500.092905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.092905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.092905 (E_RNA) where: Base-Base interactions energy: -350.861 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.156 local terms energy: -149.076182 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -304.281303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.281303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.281303 (E_RNA) where: Base-Base interactions energy: -202.235 where: short stacking energy: -76.951 Base-Backbone interact. energy: 2.081 local terms energy: -104.127750 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -290.719506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.719506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.719506 (E_RNA) where: Base-Base interactions energy: -185.506 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.340 local terms energy: -104.873391 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -13.881 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: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -562.855345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855345 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.000 local terms energy: -164.367746 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -548.803539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.803539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.803539 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.175 local terms energy: -153.588985 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -543.641137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.641137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.641137 (E_RNA) where: Base-Base interactions energy: -389.677 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.002 local terms energy: -153.961969 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -536.469785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469785 (E_RNA) where: Base-Base interactions energy: -378.541 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.001 local terms energy: -157.958619 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -535.662754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.662754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.662754 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.002 local terms energy: -155.018692 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.628 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -520.738621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.738621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.738621 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.295 local terms energy: -153.385685 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -503.373700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.373700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.373700 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -137.820 Base-Backbone interact. energy: 2.811 local terms energy: -140.009064 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -450.323153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.323153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.323153 (E_RNA) where: Base-Base interactions energy: -326.025 where: short stacking energy: -119.582 Base-Backbone interact. energy: 0.989 local terms energy: -127.415973 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -333.440947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.440947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.440947 (E_RNA) where: Base-Base interactions energy: -226.904 where: short stacking energy: -85.919 Base-Backbone interact. energy: -0.528 local terms energy: -106.008201 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -16.807 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: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -290.369547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.369547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.369547 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -78.747 Base-Backbone interact. energy: 1.727 local terms energy: -95.891629 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -557.519765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519765 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.002 local terms energy: -162.431785 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.047 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -561.692782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.692782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.692782 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.041 local terms energy: -166.209884 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -537.531385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.531385 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.122 local terms energy: -151.911410 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -539.701399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.701399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.701399 (E_RNA) where: Base-Base interactions energy: -377.479 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.004 local terms energy: -162.217963 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -524.926476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.926476 (E_RNA) where: Base-Base interactions energy: -373.933 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.123 local terms energy: -150.870774 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.088 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -525.429496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.429496 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.010 local terms energy: -147.409249 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -522.621131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.621131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.621131 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.003 local terms energy: -147.077121 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -449.225093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.225093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.225093 (E_RNA) where: Base-Base interactions energy: -315.341 where: short stacking energy: -121.617 Base-Backbone interact. energy: 0.088 local terms energy: -134.221676 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -321.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.684216 (E_RNA) where: Base-Base interactions energy: -209.728 where: short stacking energy: -82.160 Base-Backbone interact. energy: 0.124 local terms energy: -112.079551 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -302.118174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.118174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.118174 (E_RNA) where: Base-Base interactions energy: -201.430 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.406 local terms energy: -100.282634 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -14.414 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -573.771230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771230 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.000 local terms energy: -162.740999 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -555.244775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244775 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.001 local terms energy: -154.672512 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -547.870419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870419 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.004 local terms energy: -153.775445 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -534.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.657020 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.004 local terms energy: -159.210489 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.907 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -540.628475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628475 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.291 local terms energy: -157.315813 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -509.990560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.990560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.990560 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.231 local terms energy: -147.006565 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.096 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -500.240097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.240097 (E_RNA) where: Base-Base interactions energy: -360.197 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.002 local terms energy: -140.041841 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -476.114869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.114869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.114869 (E_RNA) where: Base-Base interactions energy: -336.345 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.108 local terms energy: -139.661990 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -286.726084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.726084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.726084 (E_RNA) where: Base-Base interactions energy: -174.723 where: short stacking energy: -84.927 Base-Backbone interact. energy: 0.068 local terms energy: -112.071475 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -22.217 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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -296.976711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.976711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.976711 (E_RNA) where: Base-Base interactions energy: -196.776 where: short stacking energy: -81.141 Base-Backbone interact. energy: 2.260 local terms energy: -102.460531 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -20.121 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: 291 Temperature: 0.900000 Total energy: -563.680174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.680174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680174 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.001 local terms energy: -166.003410 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -542.044571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.044571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.044571 (E_RNA) where: Base-Base interactions energy: -386.911 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.046 local terms energy: -155.087173 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -25.404 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -540.144741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.144741 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.295 local terms energy: -155.339345 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.163 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -532.635920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.635920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.635920 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.016 local terms energy: -158.176301 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.802 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: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -518.150566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.150566 (E_RNA) where: Base-Base interactions energy: -373.123 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.178 local terms energy: -144.849747 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -517.611659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.611659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.611659 (E_RNA) where: Base-Base interactions energy: -374.731 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.053 local terms energy: -142.827478 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -510.637675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.637675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.637675 (E_RNA) where: Base-Base interactions energy: -366.615 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.003 local terms energy: -144.020276 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -47.519 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -504.627625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.627625 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.044 local terms energy: -146.293699 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -318.911362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.911362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.911362 (E_RNA) where: Base-Base interactions energy: -214.010 where: short stacking energy: -83.670 Base-Backbone interact. energy: -0.056 local terms energy: -104.845656 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -14.414 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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -300.217110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.217110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.217110 (E_RNA) where: Base-Base interactions energy: -201.446 where: short stacking energy: -83.255 Base-Backbone interact. energy: 0.815 local terms energy: -99.585974 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -568.053910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053910 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.033 local terms energy: -163.353768 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.817 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -545.374125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.374125 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.005 local terms energy: -157.733381 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.756 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: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -551.224698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.224698 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.022 local terms energy: -166.511978 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.924 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -537.114378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.114378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.114378 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.006 local terms energy: -150.245634 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.575 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -520.178987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178987 (E_RNA) where: Base-Base interactions energy: -372.203 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.031 local terms energy: -149.417873 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -515.774610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.774610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.774610 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.287 local terms energy: -138.660077 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.874 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: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -516.170655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.170655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.170655 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.122 local terms energy: -148.473434 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -46.671 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -504.718805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.718805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.718805 (E_RNA) where: Base-Base interactions energy: -359.093 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.490 local terms energy: -145.824188 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -17.698 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: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -294.543837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.543837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.543837 (E_RNA) where: Base-Base interactions energy: -186.736 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.819 local terms energy: -106.988561 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.412 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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -288.805560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.805560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.805560 (E_RNA) where: Base-Base interactions energy: -178.339 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.147 local terms energy: -110.318744 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -557.801542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.801542 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.002 local terms energy: -162.980907 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -542.498468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.498468 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.007 local terms energy: -154.899726 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -545.548238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548238 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.001 local terms energy: -152.944171 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -543.087422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.087422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.087422 (E_RNA) where: Base-Base interactions energy: -384.360 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.009 local terms energy: -158.718656 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -533.484639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.484639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.484639 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.034 local terms energy: -149.559864 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.431 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: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -515.695883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.695883 (E_RNA) where: Base-Base interactions energy: -363.449 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.105 local terms energy: -152.142420 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -44.207 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -499.926879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.926879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.926879 (E_RNA) where: Base-Base interactions energy: -373.795 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.008 local terms energy: -126.123969 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -19.595 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -501.023993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.023993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.023993 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.044 local terms energy: -137.721024 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.072 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: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -278.699529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.699529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.699529 (E_RNA) where: Base-Base interactions energy: -183.881 where: short stacking energy: -83.077 Base-Backbone interact. energy: -0.136 local terms energy: -94.682668 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -306.209614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.209614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.209614 (E_RNA) where: Base-Base interactions energy: -214.289 where: short stacking energy: -85.602 Base-Backbone interact. energy: -1.299 local terms energy: -90.621081 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -554.695575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695575 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.011 local terms energy: -162.483970 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -545.501372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.501372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.501372 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.004 local terms energy: -161.602285 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -549.058933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058933 (E_RNA) where: Base-Base interactions energy: -376.547 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.001 local terms energy: -172.510694 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -27.435 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -530.919365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.919365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.919365 (E_RNA) where: Base-Base interactions energy: -379.821 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.003 local terms energy: -151.095415 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.473 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -531.133654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.133654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.133654 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.230 local terms energy: -155.483573 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.595 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: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -513.761092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.761092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761092 (E_RNA) where: Base-Base interactions energy: -370.378 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.005 local terms energy: -143.378072 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -43.530 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -506.387327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.387327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387327 (E_RNA) where: Base-Base interactions energy: -366.401 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.240 local terms energy: -139.746158 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -501.972941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.972941 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.166 local terms energy: -135.381661 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -321.925912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.925912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.925912 (E_RNA) where: Base-Base interactions energy: -208.205 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.509 local terms energy: -113.212425 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -19.996 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: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -302.695450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.695450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.695450 (E_RNA) where: Base-Base interactions energy: -194.107 where: short stacking energy: -76.099 Base-Backbone interact. energy: -0.268 local terms energy: -108.319934 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -24.285 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: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -551.294071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.294071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.294071 (E_RNA) where: Base-Base interactions energy: -387.554 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.000 local terms energy: -164.786325 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -555.937023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.937023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937023 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.001 local terms energy: -165.427636 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.093 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: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -554.197870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.197870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197870 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.003 local terms energy: -155.225588 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -526.203096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.203096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.203096 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.000 local terms energy: -156.631212 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -537.308750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.308750 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.016 local terms energy: -151.428946 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -519.387479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.387479 (E_RNA) where: Base-Base interactions energy: -371.614 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.008 local terms energy: -147.765281 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.962 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -508.108084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.108084 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.227 local terms energy: -137.184813 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -500.006732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.006732 (E_RNA) where: Base-Base interactions energy: -355.228 where: short stacking energy: -139.851 Base-Backbone interact. energy: -0.581 local terms energy: -144.197692 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -315.396422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.396422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.396422 (E_RNA) where: Base-Base interactions energy: -212.654 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.385 local terms energy: -102.357833 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -14.324 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -312.265386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.265386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.265386 (E_RNA) where: Base-Base interactions energy: -205.736 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.175 local terms energy: -106.354015 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -557.963128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963128 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.011 local terms energy: -159.671727 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -553.106403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.106403 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.157 local terms energy: -161.410631 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -530.157390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.157390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157390 (E_RNA) where: Base-Base interactions energy: -379.351 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.004 local terms energy: -150.802421 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -539.164770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.164770 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.003 local terms energy: -149.581044 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.632 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: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -538.933495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.933495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.933495 (E_RNA) where: Base-Base interactions energy: -382.821 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.578 local terms energy: -155.534341 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.952 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -518.242633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.242633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.242633 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.001 local terms energy: -141.587298 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.119 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: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -517.544164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.544164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.544164 (E_RNA) where: Base-Base interactions energy: -359.428 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.217 local terms energy: -157.899363 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -47.084 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: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -489.951379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.951379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.951379 (E_RNA) where: Base-Base interactions energy: -342.498 where: short stacking energy: -129.903 Base-Backbone interact. energy: -0.024 local terms energy: -147.429140 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -281.067419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.067419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.067419 (E_RNA) where: Base-Base interactions energy: -172.480 where: short stacking energy: -74.734 Base-Backbone interact. energy: -0.291 local terms energy: -108.296005 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -291.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.983820 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -76.413 Base-Backbone interact. energy: 0.007 local terms energy: -109.646574 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -566.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451737 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.000 local terms energy: -159.492998 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -565.006868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006868 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.002 local terms energy: -161.765506 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -542.571005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571005 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.007 local terms energy: -151.868733 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -22.879 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -535.188283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.188283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.188283 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.397 local terms energy: -151.082163 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.535 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -514.740654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.740654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.740654 (E_RNA) where: Base-Base interactions energy: -371.585 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.002 local terms energy: -143.153811 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -21.171 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -504.249643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249643 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -140.115 Base-Backbone interact. energy: -0.342 local terms energy: -133.924591 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -42.831 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -499.697123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.697123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.697123 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.027 local terms energy: -144.466931 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.622 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -492.084801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.084801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.084801 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -133.524 Base-Backbone interact. energy: -0.047 local terms energy: -133.098737 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -297.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.920113 (E_RNA) where: Base-Base interactions energy: -195.114 where: short stacking energy: -91.019 Base-Backbone interact. energy: 0.183 local terms energy: -102.989336 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -288.218325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218325 (E_RNA) where: Base-Base interactions energy: -183.627 where: short stacking energy: -76.413 Base-Backbone interact. energy: 0.803 local terms energy: -105.394493 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -567.823922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823922 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.000 local terms energy: -167.947099 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -555.742875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742875 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.003 local terms energy: -163.323168 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -535.109708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.109708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.109708 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.008 local terms energy: -149.791873 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -45.644 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: 298 Temperature: 1.050000 Total energy: -547.081286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.081286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.081286 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.002 local terms energy: -157.832475 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -530.288658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288658 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.008 local terms energy: -156.594746 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -520.485440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.485440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485440 (E_RNA) where: Base-Base interactions energy: -383.427 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.035 local terms energy: -137.100046 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.067 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: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -510.924843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.924843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.924843 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -139.768 Base-Backbone interact. energy: 0.519 local terms energy: -148.678085 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -490.809496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.809496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.809496 (E_RNA) where: Base-Base interactions energy: -361.832 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.124 local terms energy: -130.311238 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -322.070878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.070878 (E_RNA) where: Base-Base interactions energy: -203.856 where: short stacking energy: -75.456 Base-Backbone interact. energy: 1.892 local terms energy: -120.106411 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -16.242 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -285.253090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.253090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.253090 (E_RNA) where: Base-Base interactions energy: -185.496 where: short stacking energy: -73.773 Base-Backbone interact. energy: 2.753 local terms energy: -102.509593 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -12.864 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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -554.474127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.474127 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.001 local terms energy: -152.634688 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.656 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -552.386373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386373 (E_RNA) where: Base-Base interactions energy: -391.685 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.001 local terms energy: -160.700449 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.883 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -546.051110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.051110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.051110 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.266 local terms energy: -155.507717 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.872 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: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -539.680138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.680138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.680138 (E_RNA) where: Base-Base interactions energy: -380.529 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.004 local terms energy: -159.147441 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -526.456301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.456301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456301 (E_RNA) where: Base-Base interactions energy: -372.103 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.017 local terms energy: -154.336640 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -512.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.365560 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -141.423 Base-Backbone interact. energy: 1.073 local terms energy: -142.760974 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -506.096840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.096840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.096840 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -148.109 Base-Backbone interact. energy: -0.055 local terms energy: -134.344608 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.304 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: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -485.130018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.130018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.130018 (E_RNA) where: Base-Base interactions energy: -360.302 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.081 local terms energy: -124.747088 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -299.502766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.502766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.502766 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.300 local terms energy: -99.154403 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -11.260 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -297.571742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.571742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.571742 (E_RNA) where: Base-Base interactions energy: -191.088 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.430 local terms energy: -106.053595 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -14.435 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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -561.261116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261116 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.158 local terms energy: -163.100654 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -557.715070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.715070 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.007 local terms energy: -163.341158 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -540.143719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.143719 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.488 local terms energy: -154.947844 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -24.460 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: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -543.761441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.761441 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.125 local terms energy: -153.077331 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -521.672631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672631 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.002 local terms energy: -143.154817 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -46.883 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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -536.346186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346186 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.003 local terms energy: -156.144923 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -26.876 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -505.133491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.133491 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -143.038 Base-Backbone interact. energy: 1.848 local terms energy: -138.174832 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -501.287328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.287328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.287328 (E_RNA) where: Base-Base interactions energy: -361.129 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.988 local terms energy: -141.768942 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.698 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: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -314.749186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.749186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.749186 (E_RNA) where: Base-Base interactions energy: -201.328 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.268 local terms energy: -113.275927 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -312.045540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.045540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.045540 (E_RNA) where: Base-Base interactions energy: -198.440 where: short stacking energy: -92.887 Base-Backbone interact. energy: 0.249 local terms energy: -113.854769 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -559.255085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.255085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.255085 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.002 local terms energy: -159.240047 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -48.387 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: 301 Temperature: 0.950000 Total energy: -557.169349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.169349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169349 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.004 local terms energy: -161.476041 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -540.344926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.344926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.344926 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.008 local terms energy: -153.823938 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -22.682 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -535.826664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826664 (E_RNA) where: Base-Base interactions energy: -382.331 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.004 local terms energy: -153.492169 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.701 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -505.668273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.668273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.668273 (E_RNA) where: Base-Base interactions energy: -358.114 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.101 local terms energy: -147.453209 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -515.996156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.996156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.996156 (E_RNA) where: Base-Base interactions energy: -368.141 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.794 local terms energy: -147.061390 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -502.536749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.536749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.536749 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -136.224 Base-Backbone interact. energy: 1.147 local terms energy: -140.617576 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -504.536883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.536883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536883 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.045 local terms energy: -143.836293 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -343.025748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.025748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.025748 (E_RNA) where: Base-Base interactions energy: -225.427 where: short stacking energy: -80.501 Base-Backbone interact. energy: -0.373 local terms energy: -118.992836 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -285.293434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.293434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.293434 (E_RNA) where: Base-Base interactions energy: -187.604 where: short stacking energy: -75.237 Base-Backbone interact. energy: 0.755 local terms energy: -98.444855 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -562.674398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.674398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674398 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.005 local terms energy: -171.579268 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -554.042967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042967 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.002 local terms energy: -159.360882 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -547.767559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.767559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767559 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.158 local terms energy: -160.206169 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.585 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -534.978103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.978103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.978103 (E_RNA) where: Base-Base interactions energy: -375.779 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.003 local terms energy: -159.196789 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.420 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -529.290402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.290402 (E_RNA) where: Base-Base interactions energy: -378.629 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.021 local terms energy: -150.878623 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -519.056925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.056925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056925 (E_RNA) where: Base-Base interactions energy: -367.214 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.003 local terms energy: -151.840258 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -519.050938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.050938 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.118 local terms energy: -148.845527 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.037 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: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -499.768929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.768929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.768929 (E_RNA) where: Base-Base interactions energy: -365.986 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.005 local terms energy: -133.777894 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -45.738 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -308.430455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.430455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.430455 (E_RNA) where: Base-Base interactions energy: -207.949 where: short stacking energy: -77.105 Base-Backbone interact. energy: -0.152 local terms energy: -100.329600 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -254.152461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.152461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.152461 (E_RNA) where: Base-Base interactions energy: -158.938 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.361 local terms energy: -94.852579 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -12.405 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: 303 Temperature: 0.900000 Total energy: -566.249831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.249831 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.304 local terms energy: -162.695367 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -551.403185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403185 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.264 local terms energy: -158.186099 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -48.271 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: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -542.171792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.171792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171792 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.002 local terms energy: -144.022505 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -538.583837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.583837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.583837 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.189 local terms energy: -153.346094 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -546.338758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338758 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.003 local terms energy: -162.526878 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -531.687873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687873 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.017 local terms energy: -154.691422 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.801 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -509.057296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.057296 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.004 local terms energy: -140.470831 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -18.925 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: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -476.527372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.527372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.527372 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -130.920 Base-Backbone interact. energy: -0.289 local terms energy: -138.972333 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -44.063 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: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -324.082515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.082515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.082515 (E_RNA) where: Base-Base interactions energy: -215.692 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.270 local terms energy: -108.119791 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -265.237597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.237597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.237597 (E_RNA) where: Base-Base interactions energy: -176.867 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.380 local terms energy: -87.989646 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -15.344 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -560.253253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.253253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253253 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.038 local terms energy: -156.743962 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -563.036752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.036752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.036752 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.123 local terms energy: -161.421596 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -538.698975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.698975 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.609881 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -530.036132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.036132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.036132 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.000 local terms energy: -150.174534 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.383 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: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -517.382789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.382789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.382789 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.000 local terms energy: -142.796169 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -507.508274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.508274 (E_RNA) where: Base-Base interactions energy: -356.001 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.381 local terms energy: -151.126651 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.026 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: 304 Temperature: 1.200000 Total energy: -506.571050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.571050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.571050 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -143.077 Base-Backbone interact. energy: 1.461 local terms energy: -147.484793 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -46.817 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -495.980858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.980858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980858 (E_RNA) where: Base-Base interactions energy: -364.208 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.358 local terms energy: -131.414452 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -284.854874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.854874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.854874 (E_RNA) where: Base-Base interactions energy: -176.208 where: short stacking energy: -80.096 Base-Backbone interact. energy: -0.067 local terms energy: -108.795985 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -288.459851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.459851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.459851 (E_RNA) where: Base-Base interactions energy: -190.388 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.225 local terms energy: -97.846568 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -561.127427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.127427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.127427 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.211 local terms energy: -168.911001 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.304 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: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -552.451311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.451311 (E_RNA) where: Base-Base interactions energy: -392.857 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.003 local terms energy: -159.728958 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -542.029033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.029033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.029033 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.019 local terms energy: -152.337178 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -45.883 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -524.730884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.730884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730884 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.101 local terms energy: -146.046658 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -522.827371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.827371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.827371 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.005 local terms energy: -147.533064 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -517.330936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.330936 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.157 local terms energy: -142.833544 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.622 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -509.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.773113 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -146.087 Base-Backbone interact. energy: 2.620 local terms energy: -140.150696 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -501.323224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.323224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.323224 (E_RNA) where: Base-Base interactions energy: -362.504 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.119 local terms energy: -138.700142 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -19.184 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -299.770909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.770909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.770909 (E_RNA) where: Base-Base interactions energy: -205.639 where: short stacking energy: -74.987 Base-Backbone interact. energy: 0.298 local terms energy: -94.429824 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -305.107577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.107577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.107577 (E_RNA) where: Base-Base interactions energy: -208.695 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.777 local terms energy: -95.635722 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -7.775 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -562.375452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.375452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375452 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.003 local terms energy: -156.492926 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.979 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -555.767244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767244 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.001 local terms energy: -162.548308 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -543.325459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.325459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.325459 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.005 local terms energy: -149.472227 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -515.984467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.984467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984467 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.017 local terms energy: -135.885676 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -531.825129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.825129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825129 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.003 local terms energy: -151.704734 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -515.218527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.218527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.218527 (E_RNA) where: Base-Base interactions energy: -373.364 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.012 local terms energy: -141.842636 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -506.224361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.224361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.224361 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.804 local terms energy: -143.175905 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -505.562123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.562123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.562123 (E_RNA) where: Base-Base interactions energy: -365.289 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.001 local terms energy: -140.271311 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.240 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -342.407073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.407073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.407073 (E_RNA) where: Base-Base interactions energy: -233.534 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.110 local terms energy: -108.763454 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.416 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -302.165634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.165634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.165634 (E_RNA) where: Base-Base interactions energy: -192.413 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.292 local terms energy: -109.460812 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -555.605281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.605281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605281 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.006 local terms energy: -151.480176 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.810 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -552.459633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.459633 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.076 local terms energy: -164.076687 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -27.693 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: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -536.402632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402632 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.017 local terms energy: -157.357768 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.704 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: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -531.014762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.014762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.014762 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.007 local terms energy: -151.488743 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.339 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -516.995238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.995238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.995238 (E_RNA) where: Base-Base interactions energy: -374.722 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.315 local terms energy: -141.958274 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -513.746769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.746769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.746769 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.004 local terms energy: -134.543678 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -14.164 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: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -504.389329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389329 (E_RNA) where: Base-Base interactions energy: -358.053 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.191 local terms energy: -146.144602 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -501.230866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230866 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -135.933 Base-Backbone interact. energy: -0.006 local terms energy: -131.135658 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -45.065 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -328.719759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.719759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.719759 (E_RNA) where: Base-Base interactions energy: -216.193 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.351 local terms energy: -112.175177 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -20.722 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -320.796148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.796148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.796148 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -98.417 Base-Backbone interact. energy: 1.866 local terms energy: -101.476439 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -553.190501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190501 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.240 local terms energy: -162.765168 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -548.643443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643443 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.002 local terms energy: -152.114547 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -24.664 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -534.401816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.401816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.401816 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.009 local terms energy: -143.968171 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -527.798286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.798286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.798286 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.044 local terms energy: -150.066690 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -18.249 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: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -525.295147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.295147 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -145.698 Base-Backbone interact. energy: 0.074 local terms energy: -148.884455 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -501.987967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.987967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.987967 (E_RNA) where: Base-Base interactions energy: -364.519 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.003 local terms energy: -137.465678 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -517.108098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.108098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.108098 (E_RNA) where: Base-Base interactions energy: -367.328 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.000 local terms energy: -149.779436 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -50.565 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: 308 Temperature: 1.250000 Total energy: -509.114094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.114094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114094 (E_RNA) where: Base-Base interactions energy: -364.639 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.322 local terms energy: -144.750758 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.674 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: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -355.446644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.446644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.446644 (E_RNA) where: Base-Base interactions energy: -232.786 where: short stacking energy: -95.683 Base-Backbone interact. energy: 1.409 local terms energy: -124.072982 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -325.681702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.681702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.681702 (E_RNA) where: Base-Base interactions energy: -208.947 where: short stacking energy: -84.234 Base-Backbone interact. energy: -0.139 local terms energy: -116.595127 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -557.081275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081275 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.001 local terms energy: -159.870153 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -556.677063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677063 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.001 local terms energy: -162.751440 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -548.059571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.059571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.059571 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.008 local terms energy: -165.033434 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -537.792799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792799 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.001 local terms energy: -148.950413 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -22.824 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: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -516.925761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.925761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.925761 (E_RNA) where: Base-Base interactions energy: -368.082 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.007 local terms energy: -150.209351 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -508.193334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193334 (E_RNA) where: Base-Base interactions energy: -365.677 where: short stacking energy: -138.604 Base-Backbone interact. energy: 1.807 local terms energy: -144.322698 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -497.888908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.888908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.888908 (E_RNA) where: Base-Base interactions energy: -357.788 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.471 local terms energy: -140.725541 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -519.963509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.963509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963509 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.049 local terms energy: -146.941441 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -46.958 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -387.978140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.978140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.978140 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -95.774 Base-Backbone interact. energy: -2.599 local terms energy: -122.438747 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -319.266859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.266859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.266859 (E_RNA) where: Base-Base interactions energy: -212.830 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.656 local terms energy: -105.781311 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -558.767424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767424 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.363 local terms energy: -163.648447 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -552.980691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980691 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.179 local terms energy: -159.568546 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -542.476232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.476232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.476232 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.002 local terms energy: -161.677800 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -534.027477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.027477 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.159 local terms energy: -158.129891 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -526.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.137069 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -153.934 Base-Backbone interact. energy: 0.513 local terms energy: -145.522410 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -529.548900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.548900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.548900 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.016 local terms energy: -152.244209 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -506.232500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.232500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.232500 (E_RNA) where: Base-Base interactions energy: -367.623 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.292 local terms energy: -138.317616 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -511.264110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.264110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.264110 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.735 local terms energy: -135.091399 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.890 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: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -383.260240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.260240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.260240 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -110.093 Base-Backbone interact. energy: 0.961 local terms energy: -111.656444 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -359.847602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.847602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.847602 (E_RNA) where: Base-Base interactions energy: -247.880 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.180 local terms energy: -111.787474 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -561.430217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.430217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430217 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.002 local terms energy: -165.017007 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -27.889 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: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -546.322556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.322556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322556 (E_RNA) where: Base-Base interactions energy: -390.172 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.007 local terms energy: -156.143365 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -542.241186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.241186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241186 (E_RNA) where: Base-Base interactions energy: -382.597 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.004 local terms energy: -159.640064 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.205 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -533.564614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.564614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564614 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.006 local terms energy: -158.184757 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -519.798512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.798512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798512 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.006 local terms energy: -140.852875 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -43.322 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -490.317029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.317029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.317029 (E_RNA) where: Base-Base interactions energy: -349.027 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.003 local terms energy: -141.287449 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -501.431529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.431529 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.048 local terms energy: -126.825128 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -40.808 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -505.462251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.462251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.462251 (E_RNA) where: Base-Base interactions energy: -371.616 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.616 local terms energy: -133.937871 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -386.969457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.969457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.969457 (E_RNA) where: Base-Base interactions energy: -268.511 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.283 local terms energy: -118.176286 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -30.442 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -366.970880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.970880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.970880 (E_RNA) where: Base-Base interactions energy: -265.247 where: short stacking energy: -103.260 Base-Backbone interact. energy: 2.068 local terms energy: -103.792539 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -9.712 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -31.158 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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -556.408091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408091 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.020 local terms energy: -164.474200 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.071 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -551.751246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.751246 (E_RNA) where: Base-Base interactions energy: -392.943 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.207 local terms energy: -158.601948 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -20.594 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -544.124105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124105 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.004 local terms energy: -161.928228 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.277 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -534.389789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.389789 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.292 local terms energy: -146.929203 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.217 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -524.622315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.622315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.622315 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.001 local terms energy: -152.241371 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -506.383658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383658 (E_RNA) where: Base-Base interactions energy: -362.925 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.003 local terms energy: -143.455228 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -41.302 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -517.444288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.444288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444288 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.000 local terms energy: -149.601150 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.929 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: 312 Temperature: 1.250000 Total energy: -498.176067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.176067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.176067 (E_RNA) where: Base-Base interactions energy: -358.361 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.007 local terms energy: -139.808643 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -365.296084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.296084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.296084 (E_RNA) where: Base-Base interactions energy: -259.148 where: short stacking energy: -103.231 Base-Backbone interact. energy: 0.332 local terms energy: -106.480544 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -23.431 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -374.711285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.711285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.711285 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -98.858 Base-Backbone interact. energy: 0.877 local terms energy: -117.794123 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -569.505237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505237 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.090 local terms energy: -167.504746 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -557.544522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544522 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.156 local terms energy: -153.220247 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -550.121053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.121053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.121053 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.004 local terms energy: -162.470553 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -516.940590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.940590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.940590 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.003 local terms energy: -142.462758 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -525.481232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.481232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.481232 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.024 local terms energy: -141.398163 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -521.505151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.505151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.505151 (E_RNA) where: Base-Base interactions energy: -373.673 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.007 local terms energy: -149.622922 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -500.974560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.974560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.974560 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.017 local terms energy: -121.820880 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -46.565 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: 313 Temperature: 1.250000 Total energy: -483.979859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.979859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.979859 (E_RNA) where: Base-Base interactions energy: -354.344 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.349 local terms energy: -129.287050 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -347.969380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.969380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.969380 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -98.726 Base-Backbone interact. energy: -0.687 local terms energy: -113.861391 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -372.317880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.317880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317880 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.460 local terms energy: -122.277161 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -30.743 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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -551.845054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845054 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.000 local terms energy: -158.569319 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -553.805873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.805873 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.001 local terms energy: -151.858197 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -542.787181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.787181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787181 (E_RNA) where: Base-Base interactions energy: -386.654 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.016 local terms energy: -156.116313 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.690 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -520.077718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.077718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077718 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.280 local terms energy: -145.028884 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -531.731322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.731322 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -140.126 Base-Backbone interact. energy: 0.973 local terms energy: -151.747220 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -527.985409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.985409 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.013 local terms energy: -148.961116 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.520 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -514.083202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.083202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.083202 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.150 local terms energy: -147.574517 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -498.652877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.652877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652877 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.158 local terms energy: -135.065979 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -20.531 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -426.941011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.941011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.941011 (E_RNA) where: Base-Base interactions energy: -308.541 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.305 local terms energy: -118.094637 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -338.580586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.580586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.580586 (E_RNA) where: Base-Base interactions energy: -232.785 where: short stacking energy: -90.671 Base-Backbone interact. energy: -0.329 local terms energy: -108.832327 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -552.509843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509843 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -150.517 Base-Backbone interact. energy: -1.133 local terms energy: -168.333173 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -548.200468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200468 (E_RNA) where: Base-Base interactions energy: -386.932 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.294 local terms energy: -160.974401 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -549.152913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.152913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.152913 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.017 local terms energy: -157.839390 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -526.770651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.770651 (E_RNA) where: Base-Base interactions energy: -372.555 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.003 local terms energy: -154.212030 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.727 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -498.850223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.850223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.850223 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.004 local terms energy: -141.479148 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -500.245297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.245297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.245297 (E_RNA) where: Base-Base interactions energy: -352.277 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.164 local terms energy: -147.804235 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -506.292035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.292035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.292035 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.238 local terms energy: -138.256548 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -46.143 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -486.161627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.161627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.161627 (E_RNA) where: Base-Base interactions energy: -344.953 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.040 local terms energy: -141.168625 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -408.133950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.133950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.133950 (E_RNA) where: Base-Base interactions energy: -272.738 where: short stacking energy: -104.838 Base-Backbone interact. energy: -0.665 local terms energy: -134.730872 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -37.625 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -322.370973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.370973 (E_RNA) where: Base-Base interactions energy: -235.849 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.296 local terms energy: -86.225851 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -557.217925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.217925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217925 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.045 local terms energy: -156.224319 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -44.573 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -554.274062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.274062 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.001 local terms energy: -161.686128 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -543.809873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.809873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.809873 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.001 local terms energy: -157.244555 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -533.756177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.756177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.756177 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.007 local terms energy: -150.089490 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -526.144851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.144851 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.002 local terms energy: -148.634816 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -498.684920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.684920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.684920 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.054 local terms energy: -135.315560 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -519.504479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.504479 (E_RNA) where: Base-Base interactions energy: -377.721 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.001 local terms energy: -141.782991 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -468.495309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.495309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.495309 (E_RNA) where: Base-Base interactions energy: -335.865 where: short stacking energy: -128.796 Base-Backbone interact. energy: 3.509 local terms energy: -136.139738 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -337.366476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.366476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.366476 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -92.925 Base-Backbone interact. energy: -0.314 local terms energy: -111.085203 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -329.762265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.762265 (E_RNA) where: Base-Base interactions energy: -219.555 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.271 local terms energy: -109.936188 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -562.248063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.248063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248063 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.027 local terms energy: -165.399454 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -554.700003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.700003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.700003 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.004 local terms energy: -164.143483 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.475 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -531.162697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.162697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.162697 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.001 local terms energy: -138.668510 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -547.860442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.860442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.860442 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.167 local terms energy: -156.490161 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -519.448346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.448346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448346 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.048 local terms energy: -143.707648 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -43.678 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -516.387206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.387206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.387206 (E_RNA) where: Base-Base interactions energy: -364.477 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.057 local terms energy: -151.853189 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -490.290601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290601 (E_RNA) where: Base-Base interactions energy: -360.392 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.082 local terms energy: -129.817068 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -438.616987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.616987 (E_RNA) where: Base-Base interactions energy: -306.330 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.034 local terms energy: -132.252968 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -21.598 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -363.781001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.781001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.781001 (E_RNA) where: Base-Base interactions energy: -240.360 where: short stacking energy: -97.631 Base-Backbone interact. energy: 0.210 local terms energy: -123.631830 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -329.997954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.997954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.997954 (E_RNA) where: Base-Base interactions energy: -221.098 where: short stacking energy: -87.801 Base-Backbone interact. energy: -2.206 local terms energy: -106.694148 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -551.229155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.229155 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.701 local terms energy: -157.070515 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -550.714483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.714483 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.157 local terms energy: -164.989488 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -27.032 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -543.132895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.132895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.132895 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.138 local terms energy: -153.462549 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.729 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: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -526.360493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.360493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.360493 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.086 local terms energy: -147.291512 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -517.311553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.311553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.311553 (E_RNA) where: Base-Base interactions energy: -370.362 where: short stacking energy: -142.457 Base-Backbone interact. energy: 0.060 local terms energy: -147.009069 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -513.453060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.453060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.453060 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.001 local terms energy: -137.653613 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -47.318 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -498.166972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.166972 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.002 local terms energy: -132.059669 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -41.912 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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -481.920881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.920881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920881 (E_RNA) where: Base-Base interactions energy: -348.439 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.196 local terms energy: -133.285438 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -335.690024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.690024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.690024 (E_RNA) where: Base-Base interactions energy: -225.008 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.654 local terms energy: -110.028837 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -27.137 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -342.653313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.653313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.653313 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -87.197 Base-Backbone interact. energy: 0.622 local terms energy: -113.639344 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -564.274955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.274955 (E_RNA) where: Base-Base interactions energy: -398.470 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.010 local terms energy: -165.794579 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.199 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: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -545.771886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.771886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771886 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.241 local terms energy: -158.860733 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.496 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -549.054464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054464 (E_RNA) where: Base-Base interactions energy: -395.251 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.010 local terms energy: -153.793290 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -524.845223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.845223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845223 (E_RNA) where: Base-Base interactions energy: -381.746 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.402 local terms energy: -142.697926 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -526.041551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041551 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.004 local terms energy: -154.506943 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -22.129 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -513.840263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.840263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840263 (E_RNA) where: Base-Base interactions energy: -366.254 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.001 local terms energy: -147.765726 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -504.564065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.564065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564065 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.169 local terms energy: -145.852879 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -477.873122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.873122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.873122 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -130.222 Base-Backbone interact. energy: 0.562 local terms energy: -139.924497 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -42.778 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -317.767692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.767692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.767692 (E_RNA) where: Base-Base interactions energy: -213.896 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.186 local terms energy: -103.684794 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -24.099 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -345.398369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.398369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.398369 (E_RNA) where: Base-Base interactions energy: -233.216 where: short stacking energy: -96.894 Base-Backbone interact. energy: 4.443 local terms energy: -116.625250 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -574.832850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.832850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832850 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.002 local terms energy: -165.872151 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.572 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: 320 Temperature: 0.950000 Total energy: -551.065127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.065127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065127 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.573658 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.630 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -545.828569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.828569 (E_RNA) where: Base-Base interactions energy: -382.529 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.210 local terms energy: -163.333899 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -25.274 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: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -530.216856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.216856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.216856 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.002 local terms energy: -152.378887 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -530.741298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.741298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.741298 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.186 local terms energy: -151.064599 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -512.128593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128593 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.003 local terms energy: -133.605722 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -499.105804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.105804 (E_RNA) where: Base-Base interactions energy: -351.948 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.003 local terms energy: -147.154540 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -44.136 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -482.922924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.922924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.922924 (E_RNA) where: Base-Base interactions energy: -348.587 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.619 local terms energy: -135.115251 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -309.865820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.865820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.865820 (E_RNA) where: Base-Base interactions energy: -207.518 where: short stacking energy: -90.586 Base-Backbone interact. energy: -4.191 local terms energy: -98.157394 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -26.865 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -309.004087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.004087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.004087 (E_RNA) where: Base-Base interactions energy: -199.409 where: short stacking energy: -88.341 Base-Backbone interact. energy: -0.251 local terms energy: -109.344360 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -560.526939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.526939 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.042 local terms energy: -161.320590 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -556.363674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.363674 (E_RNA) where: Base-Base interactions energy: -392.657 where: short stacking energy: -152.020 Base-Backbone interact. energy: 0.988 local terms energy: -164.694203 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -545.067963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.067963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067963 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.002 local terms energy: -157.650697 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -543.947164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.947164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947164 (E_RNA) where: Base-Base interactions energy: -391.987 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.004 local terms energy: -151.955511 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -47.509 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -530.862030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.862030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.862030 (E_RNA) where: Base-Base interactions energy: -374.179 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.002 local terms energy: -157.129259 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -500.607940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.607940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.607940 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.010 local terms energy: -125.852858 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -44.010 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -509.685289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.685289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.685289 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.008 local terms energy: -131.544268 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.294 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -485.613852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.613852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613852 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.126 local terms energy: -128.617897 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -41.645 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -354.751161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.751161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.751161 (E_RNA) where: Base-Base interactions energy: -244.418 where: short stacking energy: -100.584 Base-Backbone interact. energy: -0.114 local terms energy: -110.219066 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -295.529786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.529786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.529786 (E_RNA) where: Base-Base interactions energy: -189.501 where: short stacking energy: -79.250 Base-Backbone interact. energy: -1.213 local terms energy: -104.815772 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -557.023616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.023616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.023616 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.032 local terms energy: -163.207084 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -544.681536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.681536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681536 (E_RNA) where: Base-Base interactions energy: -376.747 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.009 local terms energy: -167.925349 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.491 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -535.609238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.609238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.609238 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.001 local terms energy: -145.413795 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -529.517995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.517995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.517995 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.010 local terms energy: -149.179104 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.012 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -528.463706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.463706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463706 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.006 local terms energy: -151.998713 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -493.927585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.927585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.927585 (E_RNA) where: Base-Base interactions energy: -353.550 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.368 local terms energy: -140.009639 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -516.434131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.434131 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.088 local terms energy: -151.174174 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -483.736925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.736925 (E_RNA) where: Base-Base interactions energy: -349.991 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.045 local terms energy: -133.701078 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -373.295917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.295917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.295917 (E_RNA) where: Base-Base interactions energy: -258.967 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.752 local terms energy: -113.576196 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -24.989 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: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -330.113875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.113875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.113875 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -98.436 Base-Backbone interact. energy: 0.148 local terms energy: -107.906011 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -559.366380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366380 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.004 local terms energy: -152.701995 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -539.124277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.124277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.124277 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.014 local terms energy: -146.569748 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -547.743876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743876 (E_RNA) where: Base-Base interactions energy: -381.860 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.043 local terms energy: -166.269267 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -27.612 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: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -550.816248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.816248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.816248 (E_RNA) where: Base-Base interactions energy: -387.214 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.005 local terms energy: -164.422514 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.557 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: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -521.029385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.029385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.029385 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.009 local terms energy: -148.793590 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.610 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: 323 Temperature: 1.150000 Total energy: -518.564857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.564857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.564857 (E_RNA) where: Base-Base interactions energy: -370.935 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.158 local terms energy: -147.471811 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -478.145538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.145538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.145538 (E_RNA) where: Base-Base interactions energy: -344.389 where: short stacking energy: -134.071 Base-Backbone interact. energy: -0.029 local terms energy: -133.727431 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -492.542189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.542189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.542189 (E_RNA) where: Base-Base interactions energy: -363.445 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.016 local terms energy: -129.080594 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -348.306362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.306362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.306362 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.441 local terms energy: -117.400886 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -314.650473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.650473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.650473 (E_RNA) where: Base-Base interactions energy: -208.552 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.589 local terms energy: -105.508927 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -563.492196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.492196 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.001 local terms energy: -162.959552 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.720 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -550.184634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184634 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.108 local terms energy: -158.514195 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -552.299719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.299719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.299719 (E_RNA) where: Base-Base interactions energy: -390.613 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.006 local terms energy: -162.836591 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.787 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: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -526.635857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.635857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.635857 (E_RNA) where: Base-Base interactions energy: -376.257 where: short stacking energy: -145.907 Base-Backbone interact. energy: 1.041 local terms energy: -151.419932 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -529.779233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.779233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779233 (E_RNA) where: Base-Base interactions energy: -392.202 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -137.576122 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -514.456802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.456802 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.015 local terms energy: -145.998588 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -504.519852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.519852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519852 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.217 local terms energy: -146.191618 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -487.166991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166991 (E_RNA) where: Base-Base interactions energy: -352.383 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.057 local terms energy: -134.727924 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -42.425 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -345.923160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.923160 (E_RNA) where: Base-Base interactions energy: -234.641 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.276 local terms energy: -111.005301 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -354.166131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.166131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.166131 (E_RNA) where: Base-Base interactions energy: -224.172 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.307 local terms energy: -129.686366 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -557.626128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.626128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.626128 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.001 local terms energy: -166.261234 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.996 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -547.304815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.304815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304815 (E_RNA) where: Base-Base interactions energy: -389.874 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.001 local terms energy: -157.429154 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -543.686235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686235 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.016 local terms energy: -153.109024 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -539.284967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284967 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.286 local terms energy: -159.995594 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -49.687 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -533.933875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.933875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.933875 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.170 local terms energy: -155.807171 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -520.252862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.252862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252862 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.010 local terms energy: -145.453592 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.527 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -507.798336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.798336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.798336 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.015 local terms energy: -149.675084 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -43.122 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -501.306780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.306780 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -137.996 Base-Backbone interact. energy: -0.042 local terms energy: -138.910015 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -44.134 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -377.151264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.151264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.151264 (E_RNA) where: Base-Base interactions energy: -269.696 where: short stacking energy: -115.052 Base-Backbone interact. energy: 0.113 local terms energy: -107.568065 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -352.033653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.033653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.033653 (E_RNA) where: Base-Base interactions energy: -239.975 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.334 local terms energy: -111.725176 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -551.662682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662682 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -147.255 Base-Backbone interact. energy: -0.002 local terms energy: -157.434968 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -26.636 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -558.553658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553658 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.480 local terms energy: -154.859775 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -49.470 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: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -549.653091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.653091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.653091 (E_RNA) where: Base-Base interactions energy: -390.540 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.000 local terms energy: -159.112887 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -26.162 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -545.036009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.036009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.036009 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.042 local terms energy: -159.965617 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -521.025099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.025099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025099 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.154 local terms energy: -144.089386 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -518.115468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.115468 (E_RNA) where: Base-Base interactions energy: -369.477 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.004 local terms energy: -149.777806 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.718 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: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -510.238453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.238453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.238453 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.002 local terms energy: -144.846166 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.293 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -494.389985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.389985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.389985 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.025 local terms energy: -139.505499 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -350.091234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.091234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.091234 (E_RNA) where: Base-Base interactions energy: -236.152 where: short stacking energy: -92.330 Base-Backbone interact. energy: -0.193 local terms energy: -113.745849 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -25.893 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: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -352.209736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.209736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.209736 (E_RNA) where: Base-Base interactions energy: -250.252 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.223 local terms energy: -101.922952 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -558.403872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403872 (E_RNA) where: Base-Base interactions energy: -394.979 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.001 local terms energy: -163.423787 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -540.713185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.713185 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.011 local terms energy: -156.798950 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -540.909469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.909469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.909469 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -154.265 Base-Backbone interact. energy: 0.514 local terms energy: -145.929523 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.656 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: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -544.675663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.675663 (E_RNA) where: Base-Base interactions energy: -388.283 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.002 local terms energy: -157.242783 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -521.554455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.554455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.554455 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.102 local terms energy: -144.942770 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.272 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -534.022576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.022576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022576 (E_RNA) where: Base-Base interactions energy: -383.471 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.010 local terms energy: -150.772915 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -501.637389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.637389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.637389 (E_RNA) where: Base-Base interactions energy: -362.495 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.132 local terms energy: -139.010550 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -44.332 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -507.342772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.342772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342772 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.242 local terms energy: -140.587835 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.582 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -330.345199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.345199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.345199 (E_RNA) where: Base-Base interactions energy: -209.179 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.310 local terms energy: -120.856608 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -19.602 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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -346.297786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.297786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.297786 (E_RNA) where: Base-Base interactions energy: -250.864 where: short stacking energy: -99.972 Base-Backbone interact. energy: 0.246 local terms energy: -96.314129 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -566.789183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789183 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.007 local terms energy: -159.290317 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -551.591940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.591940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591940 (E_RNA) where: Base-Base interactions energy: -384.279 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.001 local terms energy: -167.312002 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.126 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -542.870714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.870714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870714 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.167 local terms energy: -150.399389 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.603 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -549.261724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261724 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.290 local terms energy: -152.670368 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -517.361004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.361004 (E_RNA) where: Base-Base interactions energy: -373.219 where: short stacking energy: -136.640 Base-Backbone interact. energy: -0.030 local terms energy: -144.111670 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -513.330316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.330316 (E_RNA) where: Base-Base interactions energy: -364.240 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.657 local terms energy: -148.432921 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -512.571962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.571962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.571962 (E_RNA) where: Base-Base interactions energy: -366.578 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.101 local terms energy: -145.893120 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.061 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -511.435888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.435888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.435888 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.012 local terms energy: -144.770814 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -304.566345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.566345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.566345 (E_RNA) where: Base-Base interactions energy: -195.406 where: short stacking energy: -72.093 Base-Backbone interact. energy: -1.207 local terms energy: -107.953345 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -338.911454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.911454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.911454 (E_RNA) where: Base-Base interactions energy: -233.485 where: short stacking energy: -90.909 Base-Backbone interact. energy: 1.164 local terms energy: -106.590125 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -20.727 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -563.365470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365470 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.010 local terms energy: -162.162820 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.285 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: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -558.717399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.717399 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.005 local terms energy: -165.907185 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.464 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -548.334253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.334253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334253 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.158 local terms energy: -155.186672 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.764 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -517.982277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982277 (E_RNA) where: Base-Base interactions energy: -366.790 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.091 local terms energy: -151.101998 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -43.089 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -524.915405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.915405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.915405 (E_RNA) where: Base-Base interactions energy: -373.556 where: short stacking energy: -145.507 Base-Backbone interact. energy: -0.157 local terms energy: -151.202095 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -520.921147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.921147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921147 (E_RNA) where: Base-Base interactions energy: -384.948 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.083 local terms energy: -135.890630 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -49.731 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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -510.775768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.775768 (E_RNA) where: Base-Base interactions energy: -376.506 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.015 local terms energy: -134.561668 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.676 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: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -499.793455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.793455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.793455 (E_RNA) where: Base-Base interactions energy: -357.672 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.014 local terms energy: -142.107640 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -321.420216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.420216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.420216 (E_RNA) where: Base-Base interactions energy: -222.774 where: short stacking energy: -84.134 Base-Backbone interact. energy: -0.406 local terms energy: -98.621622 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -333.030485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.030485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.030485 (E_RNA) where: Base-Base interactions energy: -222.694 where: short stacking energy: -90.375 Base-Backbone interact. energy: 5.788 local terms energy: -116.124388 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.015 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -554.213608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.213608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213608 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.042 local terms energy: -157.255352 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.707 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: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -543.427215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.427215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.427215 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.070 local terms energy: -150.192968 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.491 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: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -535.998005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.998005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.998005 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.324 local terms energy: -159.320733 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -526.423093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.423093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.423093 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.093 local terms energy: -150.886270 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -527.354673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.354673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.354673 (E_RNA) where: Base-Base interactions energy: -376.483 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.005 local terms energy: -151.977009 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.734 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -509.958548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.958548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.958548 (E_RNA) where: Base-Base interactions energy: -369.586 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.398 local terms energy: -139.975221 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -515.340806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.340806 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.002 local terms energy: -146.613372 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -500.384591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.384591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384591 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -142.669 Base-Backbone interact. energy: -0.324 local terms energy: -136.717796 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.169 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -334.630717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.630717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.630717 (E_RNA) where: Base-Base interactions energy: -228.355 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.232 local terms energy: -106.043055 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -293.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.997138 (E_RNA) where: Base-Base interactions energy: -193.716 where: short stacking energy: -82.099 Base-Backbone interact. energy: -0.665 local terms energy: -99.615550 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -19.742 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -556.310786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.310786 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.507414 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -22.020 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: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -550.712332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712332 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.001 local terms energy: -154.182216 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.753 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -548.761147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.761147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.761147 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.017 local terms energy: -164.371991 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -529.643933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.643933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643933 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.290 local terms energy: -147.277344 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -47.442 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -528.191315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.191315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.191315 (E_RNA) where: Base-Base interactions energy: -372.277 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.020 local terms energy: -156.083782 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -518.617281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.617281 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.007 local terms energy: -153.210057 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -44.728 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -517.272915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.272915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.272915 (E_RNA) where: Base-Base interactions energy: -373.890 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.051 local terms energy: -143.332060 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -489.275318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.275318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.275318 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -132.658 Base-Backbone interact. energy: -0.029 local terms energy: -136.839274 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -22.435 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -330.336111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.336111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.336111 (E_RNA) where: Base-Base interactions energy: -215.160 where: short stacking energy: -76.886 Base-Backbone interact. energy: 0.185 local terms energy: -115.360727 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -20.855 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -292.784305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.784305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.784305 (E_RNA) where: Base-Base interactions energy: -180.296 where: short stacking energy: -71.937 Base-Backbone interact. energy: -0.985 local terms energy: -111.502772 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -560.399943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.399943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399943 (E_RNA) where: Base-Base interactions energy: -396.007 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.003 local terms energy: -164.390241 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.855 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -553.976147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.976147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976147 (E_RNA) where: Base-Base interactions energy: -386.095 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.001 local terms energy: -167.880175 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -547.093624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.093624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093624 (E_RNA) where: Base-Base interactions energy: -388.323 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.003 local terms energy: -158.767642 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.531 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -529.887197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.887197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.887197 (E_RNA) where: Base-Base interactions energy: -384.913 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.001 local terms energy: -144.973142 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.258 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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -519.027035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.027035 (E_RNA) where: Base-Base interactions energy: -372.390 where: short stacking energy: -143.218 Base-Backbone interact. energy: 0.767 local terms energy: -147.403968 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -515.635281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.635281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.635281 (E_RNA) where: Base-Base interactions energy: -364.973 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.092 local terms energy: -150.569899 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -43.457 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -510.211811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.211811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.211811 (E_RNA) where: Base-Base interactions energy: -369.686 where: short stacking energy: -138.892 Base-Backbone interact. energy: -0.002 local terms energy: -140.523791 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -498.941853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.941853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941853 (E_RNA) where: Base-Base interactions energy: -352.748 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.107 local terms energy: -146.085953 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -290.922803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.922803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.922803 (E_RNA) where: Base-Base interactions energy: -180.417 where: short stacking energy: -67.030 Base-Backbone interact. energy: 0.249 local terms energy: -110.754374 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -346.367994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.367994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367994 (E_RNA) where: Base-Base interactions energy: -224.132 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.535 local terms energy: -121.700961 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -549.280899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.280899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280899 (E_RNA) where: Base-Base interactions energy: -393.589 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.073 local terms energy: -155.619127 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -556.255228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255228 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.211 local terms energy: -168.302762 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -543.457098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457098 (E_RNA) where: Base-Base interactions energy: -393.666 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.679 local terms energy: -149.912183 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -527.610886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.610886 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.040 local terms energy: -155.601376 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.781 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -532.283991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283991 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.316 local terms energy: -157.991693 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -524.641644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.641644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.641644 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.254 local terms energy: -148.282886 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -513.682160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.682160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.682160 (E_RNA) where: Base-Base interactions energy: -365.801 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.093 local terms energy: -147.788116 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.875 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -495.310479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.310479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310479 (E_RNA) where: Base-Base interactions energy: -347.722 where: short stacking energy: -127.208 Base-Backbone interact. energy: -0.006 local terms energy: -147.582618 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.921 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -314.953508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.953508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.953508 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -91.006 Base-Backbone interact. energy: 1.205 local terms energy: -109.226724 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -340.827725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.827725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.827725 (E_RNA) where: Base-Base interactions energy: -228.272 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.930 local terms energy: -111.625289 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -549.351104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.351104 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.019 local terms energy: -155.053979 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.976 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -555.165990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165990 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.001 local terms energy: -159.109434 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.036 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: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -541.400832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.400832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400832 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.193 local terms energy: -157.592742 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -536.278163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.278163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.278163 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.009 local terms energy: -148.642761 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.175 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: 334 Temperature: 1.100000 Total energy: -525.514337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.514337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.514337 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.020 local terms energy: -156.061952 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -512.031068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.031068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.031068 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.001 local terms energy: -141.305859 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -494.227425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.227425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.227425 (E_RNA) where: Base-Base interactions energy: -353.092 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.168 local terms energy: -140.967466 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -45.111 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: 334 Temperature: 1.250000 Total energy: -484.767740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.767740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.767740 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -134.456 Base-Backbone interact. energy: -0.028 local terms energy: -133.126282 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -306.762641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.762641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.762641 (E_RNA) where: Base-Base interactions energy: -203.193 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.302 local terms energy: -103.267833 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -298.887748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.887748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.887748 (E_RNA) where: Base-Base interactions energy: -204.763 where: short stacking energy: -88.834 Base-Backbone interact. energy: 0.017 local terms energy: -94.142278 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -554.095539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.095539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095539 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.002 local terms energy: -156.457659 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -559.304973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.304973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304973 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.413 local terms energy: -156.401142 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -544.065048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.065048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065048 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.001 local terms energy: -162.694591 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.588 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -540.796635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.796635 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.005 local terms energy: -150.699610 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -542.868084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.868084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.868084 (E_RNA) where: Base-Base interactions energy: -382.753 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.017 local terms energy: -160.098285 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -515.847714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.847714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847714 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.032 local terms energy: -155.842960 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.392 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: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -520.186378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.186378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.186378 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.123 local terms energy: -143.449759 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -494.886485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.886485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.886485 (E_RNA) where: Base-Base interactions energy: -353.318 where: short stacking energy: -131.370 Base-Backbone interact. energy: -0.267 local terms energy: -141.301139 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -319.747363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.747363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.747363 (E_RNA) where: Base-Base interactions energy: -217.020 where: short stacking energy: -86.865 Base-Backbone interact. energy: -0.364 local terms energy: -102.363483 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -19.090 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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -250.087386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.087386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.087386 (E_RNA) where: Base-Base interactions energy: -152.860 where: short stacking energy: -62.688 Base-Backbone interact. energy: -0.982 local terms energy: -96.245760 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -14.892 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -554.846463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846463 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.124 local terms energy: -157.569989 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -544.043819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.043819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043819 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.003 local terms energy: -163.467311 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -539.561877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.561877 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.001 local terms energy: -155.958007 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -529.310422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.310422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.310422 (E_RNA) where: Base-Base interactions energy: -378.676 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.022 local terms energy: -152.078946 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -512.983466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.983466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.983466 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.006 local terms energy: -150.408314 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -512.520735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.520735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520735 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.003 local terms energy: -150.826493 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -510.734550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.734550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.734550 (E_RNA) where: Base-Base interactions energy: -368.644 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.004 local terms energy: -142.086331 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -25.173 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -507.030554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.030554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.030554 (E_RNA) where: Base-Base interactions energy: -364.890 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.022 local terms energy: -142.117823 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -342.302764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.302764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.302764 (E_RNA) where: Base-Base interactions energy: -225.648 where: short stacking energy: -86.350 Base-Backbone interact. energy: -0.398 local terms energy: -116.256378 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -277.156548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.156548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.156548 (E_RNA) where: Base-Base interactions energy: -179.569 where: short stacking energy: -72.343 Base-Backbone interact. energy: -0.607 local terms energy: -96.981114 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -12.782 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: 337 Temperature: 0.900000 Total energy: -552.637492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.637492 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.003 local terms energy: -159.363413 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.848 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -548.312513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.312513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.312513 (E_RNA) where: Base-Base interactions energy: -390.437 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.044 local terms energy: -157.831519 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.842 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: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -546.563073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.563073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.563073 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.039 local terms energy: -153.746874 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.895 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: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -542.781955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.781955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.781955 (E_RNA) where: Base-Base interactions energy: -386.788 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.016 local terms energy: -155.978258 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -47.998 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -500.126042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.126042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.126042 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.280 local terms energy: -138.502196 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -42.234 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: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -512.991510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.991510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.991510 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.442 local terms energy: -146.035212 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.539 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -502.760122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.760122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.760122 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.002 local terms energy: -122.885072 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -20.044 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -487.775087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.775087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.775087 (E_RNA) where: Base-Base interactions energy: -348.391 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.215 local terms energy: -139.169027 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -334.278165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.278165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.278165 (E_RNA) where: Base-Base interactions energy: -210.832 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.235 local terms energy: -123.211957 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -28.198 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -270.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.554099 (E_RNA) where: Base-Base interactions energy: -174.414 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.167 local terms energy: -95.972817 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -547.642996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642996 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.349 local terms energy: -158.927577 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -44.829 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -543.958169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.958169 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.009 local terms energy: -154.680302 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -547.443739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.443739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443739 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.003 local terms energy: -157.382747 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -547.028422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.028422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028422 (E_RNA) where: Base-Base interactions energy: -390.287 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.027 local terms energy: -156.714095 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.011 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -519.735821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.735821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.735821 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -147.525 Base-Backbone interact. energy: 0.558 local terms energy: -149.847554 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.445 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -488.973150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.973150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.973150 (E_RNA) where: Base-Base interactions energy: -344.243 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.008 local terms energy: -144.721922 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -526.654312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.654312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654312 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.001 local terms energy: -151.990800 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -498.578247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.578247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578247 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.355 local terms energy: -142.190747 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -345.280508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.280508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.280508 (E_RNA) where: Base-Base interactions energy: -234.619 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.328 local terms energy: -110.333135 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -299.212579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.212579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.212579 (E_RNA) where: Base-Base interactions energy: -176.333 where: short stacking energy: -72.528 Base-Backbone interact. energy: 0.790 local terms energy: -123.669112 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -551.414108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.414108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414108 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.006 local terms energy: -147.078869 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -554.463129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.463129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463129 (E_RNA) where: Base-Base interactions energy: -392.776 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.001 local terms energy: -161.686395 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -546.010018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010018 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.008 local terms energy: -150.203910 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -541.411807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411807 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.498 local terms energy: -160.860721 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.074 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -529.169103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.169103 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.413 local terms energy: -140.185565 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -507.593595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.593595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.593595 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.000 local terms energy: -141.162030 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -492.883948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.883948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.883948 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.002 local terms energy: -132.063271 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -500.311630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.311630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.311630 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.141 local terms energy: -128.700637 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -355.264797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.264797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.264797 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.866 local terms energy: -119.330283 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -22.943 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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -288.190687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.190687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.190687 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -75.957 Base-Backbone interact. energy: 0.566 local terms energy: -92.507214 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -558.725459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.725459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.725459 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.519 local terms energy: -166.027091 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -547.331132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331132 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.002 local terms energy: -154.515485 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.396 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -549.159123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.159123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159123 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.165 local terms energy: -161.017840 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -528.610689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.610689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610689 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.055 local terms energy: -147.818173 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -520.473996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.473996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473996 (E_RNA) where: Base-Base interactions energy: -367.326 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.157 local terms energy: -152.991031 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.786 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -527.778769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778769 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.006 local terms energy: -151.766412 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -512.282895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.282895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.282895 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -138.139 Base-Backbone interact. energy: -0.003 local terms energy: -145.231831 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.172 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -482.054601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.054601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.054601 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.340 local terms energy: -139.925900 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -44.509 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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -332.437917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.437917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.437917 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.143 local terms energy: -108.093249 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -326.278709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.278709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.278709 (E_RNA) where: Base-Base interactions energy: -217.765 where: short stacking energy: -95.160 Base-Backbone interact. energy: 1.976 local terms energy: -110.488910 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -561.400985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400985 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.001 local terms energy: -170.437039 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -547.515827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.515827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.515827 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.006 local terms energy: -160.451270 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.539 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: 341 Temperature: 1.000000 Total energy: -551.950834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950834 (E_RNA) where: Base-Base interactions energy: -393.329 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.003 local terms energy: -158.618466 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.290 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -525.453353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.453353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.453353 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.022 local terms energy: -152.103051 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -515.841236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.841236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.841236 (E_RNA) where: Base-Base interactions energy: -371.579 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.056 local terms energy: -144.205927 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -517.569367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.569367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.569367 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.002 local terms energy: -142.596383 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -43.692 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -520.400801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.400801 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.001 local terms energy: -147.769368 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -485.033728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.033728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.033728 (E_RNA) where: Base-Base interactions energy: -350.935 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.019 local terms energy: -134.079896 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -19.665 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -312.186811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.186811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.186811 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -85.244 Base-Backbone interact. energy: -0.297 local terms energy: -118.641595 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -24.519 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: 341 Temperature: 1.350000 Total energy: -275.299127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.299127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.299127 (E_RNA) where: Base-Base interactions energy: -177.830 where: short stacking energy: -70.782 Base-Backbone interact. energy: -1.189 local terms energy: -96.280374 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -16.447 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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -566.339240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339240 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.001 local terms energy: -166.673016 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -546.691038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691038 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.240 local terms energy: -157.802754 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -45.573 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -539.451879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.451879 (E_RNA) where: Base-Base interactions energy: -385.596 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.005 local terms energy: -153.850760 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -28.178 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -533.003804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.003804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.003804 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.001 local terms energy: -153.752452 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -529.144895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.144895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.144895 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.313 local terms energy: -144.980562 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -520.009824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.009824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.009824 (E_RNA) where: Base-Base interactions energy: -376.749 where: short stacking energy: -149.254 Base-Backbone interact. energy: 1.785 local terms energy: -145.045673 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -504.973219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.973219 (E_RNA) where: Base-Base interactions energy: -364.698 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.632 local terms energy: -139.911717 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -496.549966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.549966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.549966 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.174 local terms energy: -143.683845 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -16.919 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -314.589155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.589155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.589155 (E_RNA) where: Base-Base interactions energy: -214.457 where: short stacking energy: -85.722 Base-Backbone interact. energy: -0.792 local terms energy: -101.877207 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -308.148170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.148170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.148170 (E_RNA) where: Base-Base interactions energy: -210.093 where: short stacking energy: -92.741 Base-Backbone interact. energy: 3.597 local terms energy: -102.827436 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -556.863942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863942 (E_RNA) where: Base-Base interactions energy: -401.834 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.015 local terms energy: -155.014870 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.377 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: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -542.860679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.860679 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.003 local terms energy: -149.929845 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -545.544175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.544175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544175 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.003 local terms energy: -153.181013 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -538.784850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784850 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.001 local terms energy: -152.478230 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -24.429 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -534.093874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093874 (E_RNA) where: Base-Base interactions energy: -384.366 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.001 local terms energy: -149.726344 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -511.743577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.743577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.743577 (E_RNA) where: Base-Base interactions energy: -371.507 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.020 local terms energy: -140.216686 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -516.047322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.047322 (E_RNA) where: Base-Base interactions energy: -367.144 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.104 local terms energy: -148.799218 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -48.813 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -485.276401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.276401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.276401 (E_RNA) where: Base-Base interactions energy: -338.968 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.033 local terms energy: -146.275528 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -304.532794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.532794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.532794 (E_RNA) where: Base-Base interactions energy: -211.723 where: short stacking energy: -83.515 Base-Backbone interact. energy: -0.479 local terms energy: -92.330694 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -317.338126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.338126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.338126 (E_RNA) where: Base-Base interactions energy: -221.441 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.850 local terms energy: -95.046852 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -16.299 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -559.007292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.007292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007292 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.003 local terms energy: -166.787571 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -22.506 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -553.132460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132460 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.002 local terms energy: -162.226201 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -555.032147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032147 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.005 local terms energy: -157.408491 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -529.496921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.496921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.496921 (E_RNA) where: Base-Base interactions energy: -374.448 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.003 local terms energy: -155.045874 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -25.367 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -525.762655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762655 (E_RNA) where: Base-Base interactions energy: -378.703 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.002 local terms energy: -147.942796 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.342 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: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -514.345109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.345109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.345109 (E_RNA) where: Base-Base interactions energy: -373.227 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.002 local terms energy: -141.239487 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -484.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.091585 (E_RNA) where: Base-Base interactions energy: -337.702 where: short stacking energy: -128.055 Base-Backbone interact. energy: 0.193 local terms energy: -146.582197 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -41.289 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -472.425244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.425244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.425244 (E_RNA) where: Base-Base interactions energy: -346.740 where: short stacking energy: -130.427 Base-Backbone interact. energy: -0.780 local terms energy: -124.904704 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -36.256 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -329.275281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.275281 (E_RNA) where: Base-Base interactions energy: -216.007 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.073 local terms energy: -113.194822 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -287.533026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.533026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.533026 (E_RNA) where: Base-Base interactions energy: -194.174 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.937 local terms energy: -92.422039 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -14.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -568.731709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731709 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.156 local terms energy: -166.841716 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -47.851 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -547.549421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.549421 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.005 local terms energy: -161.656983 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -541.164233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164233 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.001 local terms energy: -146.365884 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -541.010472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.010472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.010472 (E_RNA) where: Base-Base interactions energy: -390.531 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.008 local terms energy: -150.472151 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -525.200980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200980 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.003 local terms energy: -145.991813 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -525.365164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365164 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.338 local terms energy: -138.338772 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -501.747226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.747226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.747226 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.377 local terms energy: -136.583265 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -472.789397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.789397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.789397 (E_RNA) where: Base-Base interactions energy: -335.059 where: short stacking energy: -130.992 Base-Backbone interact. energy: -0.006 local terms energy: -137.818088 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -301.421584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.421584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.421584 (E_RNA) where: Base-Base interactions energy: -195.880 where: short stacking energy: -81.619 Base-Backbone interact. energy: -0.760 local terms energy: -105.113415 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -317.535245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.535245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.535245 (E_RNA) where: Base-Base interactions energy: -203.661 where: short stacking energy: -106.197 Base-Backbone interact. energy: -0.570 local terms energy: -113.304575 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -554.099631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.099631 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.001 local terms energy: -164.744507 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -49.143 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -560.018922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018922 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.005 local terms energy: -160.131737 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -537.706161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.706161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706161 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.003 local terms energy: -149.985400 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.589 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: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -531.957553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.957553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.957553 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.007 local terms energy: -147.446105 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -45.406 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -529.019394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.019394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019394 (E_RNA) where: Base-Base interactions energy: -374.511 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.002 local terms energy: -154.506532 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -509.600062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600062 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.002 local terms energy: -146.433636 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -497.163723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.163723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.163723 (E_RNA) where: Base-Base interactions energy: -353.681 where: short stacking energy: -137.651 Base-Backbone interact. energy: -1.287 local terms energy: -142.196076 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -452.484611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.484611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.484611 (E_RNA) where: Base-Base interactions energy: -342.819 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.076 local terms energy: -109.589772 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -39.461 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -317.905792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.905792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.905792 (E_RNA) where: Base-Base interactions energy: -204.056 where: short stacking energy: -76.257 Base-Backbone interact. energy: -0.137 local terms energy: -113.712846 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -20.028 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: 346 Temperature: 1.350000 Total energy: -293.594288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.594288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.594288 (E_RNA) where: Base-Base interactions energy: -187.179 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.915 local terms energy: -105.500269 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -12.680 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -557.512014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.512014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512014 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.001 local terms energy: -161.657455 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -51.316 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -560.731799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.731799 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.003 local terms energy: -156.999504 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -547.916601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.916601 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.125 local terms energy: -154.951507 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -551.059476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.059476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059476 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.006 local terms energy: -159.086995 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.182 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: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -512.202685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.202685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.202685 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.006 local terms energy: -146.634852 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -510.050686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.050686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.050686 (E_RNA) where: Base-Base interactions energy: -361.995 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.029 local terms energy: -148.026861 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -512.665788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.665788 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.076 local terms energy: -154.656115 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.393 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -486.038920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.038920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038920 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.054 local terms energy: -130.559543 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -332.472263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.472263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.472263 (E_RNA) where: Base-Base interactions energy: -218.410 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.360 local terms energy: -113.702231 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -295.578140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.578140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.578140 (E_RNA) where: Base-Base interactions energy: -183.056 where: short stacking energy: -66.894 Base-Backbone interact. energy: -0.112 local terms energy: -112.410141 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -557.500743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.500743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500743 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.041 local terms energy: -162.685477 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.841 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -546.718867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718867 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.001 local terms energy: -151.131878 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -552.088084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088084 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.041 local terms energy: -160.652029 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -535.227153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.227153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.227153 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.166 local terms energy: -145.956206 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -46.753 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: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -528.596239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.596239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.596239 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.098 local terms energy: -150.237631 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.234 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: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -519.467805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.467805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467805 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -146.603 Base-Backbone interact. energy: -0.020 local terms energy: -135.255614 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -494.210589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210589 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -138.874 Base-Backbone interact. energy: -0.005 local terms energy: -127.003289 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -44.196 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -507.278191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.278191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.278191 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.142 local terms energy: -145.765985 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -288.274750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.274750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.274750 (E_RNA) where: Base-Base interactions energy: -179.946 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.570 local terms energy: -107.758379 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -306.849361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.849361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.849361 (E_RNA) where: Base-Base interactions energy: -205.420 where: short stacking energy: -87.087 Base-Backbone interact. energy: 1.103 local terms energy: -102.532593 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -564.864583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864583 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.019 local terms energy: -167.280597 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.982 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: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -550.759477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759477 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.018 local terms energy: -164.176269 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -21.909 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: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -542.998237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998237 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.002 local terms energy: -162.795966 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -526.531925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.531925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531925 (E_RNA) where: Base-Base interactions energy: -385.265 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.023 local terms energy: -141.243910 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -520.048146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.048146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.048146 (E_RNA) where: Base-Base interactions energy: -369.031 where: short stacking energy: -142.124 Base-Backbone interact. energy: -0.000 local terms energy: -151.350331 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.140 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: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -506.135658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.135658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.135658 (E_RNA) where: Base-Base interactions energy: -367.234 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.016 local terms energy: -138.885112 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -513.072419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.072419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.072419 (E_RNA) where: Base-Base interactions energy: -370.159 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.009 local terms energy: -144.852095 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -510.366160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.366160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366160 (E_RNA) where: Base-Base interactions energy: -358.630 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.001 local terms energy: -152.647749 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -297.360344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.360344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.360344 (E_RNA) where: Base-Base interactions energy: -194.269 where: short stacking energy: -80.093 Base-Backbone interact. energy: 0.038 local terms energy: -103.129139 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -12.362 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -303.327720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.327720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.327720 (E_RNA) where: Base-Base interactions energy: -199.890 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.160 local terms energy: -103.572112 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -562.747992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747992 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.001 local terms energy: -160.843737 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -557.713996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713996 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.121 local terms energy: -161.276538 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.237 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -540.360746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.360746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.360746 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.001 local terms energy: -159.561194 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.997 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -534.070923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.070923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.070923 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.031 local terms energy: -151.767167 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -524.782273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.782273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.782273 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.030 local terms energy: -145.856132 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -519.715423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.715423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.715423 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.124 local terms energy: -149.175893 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -521.184187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.184187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.184187 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.604 local terms energy: -151.109639 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -493.235456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.235456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235456 (E_RNA) where: Base-Base interactions energy: -364.519 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.295 local terms energy: -129.071476 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -322.476138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.476138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.476138 (E_RNA) where: Base-Base interactions energy: -208.255 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.317 local terms energy: -113.904190 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -21.989 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: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -308.999889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.999889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.999889 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.424 local terms energy: -105.686912 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -19.136 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -566.330339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.330339 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.011 local terms energy: -158.235025 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -555.350775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350775 (E_RNA) where: Base-Base interactions energy: -391.899 where: short stacking energy: -158.920 Base-Backbone interact. energy: 0.218 local terms energy: -163.669843 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -537.411223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.411223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.411223 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.002 local terms energy: -149.801011 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -538.604296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.604296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604296 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.002 local terms energy: -153.494841 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -531.617588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.617588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.617588 (E_RNA) where: Base-Base interactions energy: -372.503 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.002 local terms energy: -159.112220 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -516.434106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.434106 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.239 local terms energy: -140.872886 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.410 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -509.362263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.362263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.362263 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.003 local terms energy: -132.990256 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -13.891 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -496.791804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.791804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.791804 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.040 local terms energy: -139.915800 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -362.432355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.432355 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.209 local terms energy: -121.349604 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -294.126861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.126861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.126861 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -67.675 Base-Backbone interact. energy: 0.595 local terms energy: -106.286706 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -559.330094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.330094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330094 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.003 local terms energy: -159.969604 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.631 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -545.596496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596496 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.001 local terms energy: -159.170655 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.262 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -527.258710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.258710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.258710 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.200 local terms energy: -153.956644 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.229 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -527.093920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.093920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.093920 (E_RNA) where: Base-Base interactions energy: -368.800 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.017 local terms energy: -159.485296 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.699 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: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -515.271354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.271354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.271354 (E_RNA) where: Base-Base interactions energy: -364.191 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.003 local terms energy: -151.077321 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -515.604401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.604401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.604401 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.015 local terms energy: -145.823349 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -505.075308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.075308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.075308 (E_RNA) where: Base-Base interactions energy: -359.479 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.017 local terms energy: -145.578774 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -477.679384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.679384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.679384 (E_RNA) where: Base-Base interactions energy: -339.671 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.149 local terms energy: -137.859479 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -40.615 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: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -313.989655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.989655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.989655 (E_RNA) where: Base-Base interactions energy: -195.532 where: short stacking energy: -85.530 Base-Backbone interact. energy: -1.111 local terms energy: -117.346081 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -347.628023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.628023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.628023 (E_RNA) where: Base-Base interactions energy: -235.617 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.632 local terms energy: -111.378854 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -25.017 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: 353 Temperature: 0.900000 Total energy: -572.207734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.207734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207734 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.001 local terms energy: -163.884711 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -545.268492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.268492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268492 (E_RNA) where: Base-Base interactions energy: -384.303 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.291 local terms energy: -160.675077 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -47.949 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: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -537.468851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.468851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468851 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.009 local terms energy: -154.587650 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -525.839663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.839663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839663 (E_RNA) where: Base-Base interactions energy: -381.684 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.212 local terms energy: -143.944010 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -528.624568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.624568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.624568 (E_RNA) where: Base-Base interactions energy: -386.202 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.438 local terms energy: -141.984683 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.701 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -518.484333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.484333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.484333 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.019 local terms energy: -135.091331 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -503.493807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.493807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493807 (E_RNA) where: Base-Base interactions energy: -363.390 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.003 local terms energy: -140.100105 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -43.882 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: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -493.212875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212875 (E_RNA) where: Base-Base interactions energy: -359.351 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.023 local terms energy: -134.424562 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -296.970277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.970277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.970277 (E_RNA) where: Base-Base interactions energy: -183.239 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.248 local terms energy: -113.483261 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -370.073277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.073277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.073277 (E_RNA) where: Base-Base interactions energy: -243.796 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.323 local terms energy: -125.953999 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -553.633378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633378 (E_RNA) where: Base-Base interactions energy: -397.691 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.003 local terms energy: -155.938678 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -535.744081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.744081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.744081 (E_RNA) where: Base-Base interactions energy: -380.163 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.618 local terms energy: -154.962370 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -542.603440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.603440 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.005 local terms energy: -161.190291 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.963 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -550.948104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.948104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.948104 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -154.570 Base-Backbone interact. energy: 0.653 local terms energy: -161.729231 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -45.899 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -496.566457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.566457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.566457 (E_RNA) where: Base-Base interactions energy: -357.079 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.039 local terms energy: -139.448208 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -509.791955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.791955 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.049 local terms energy: -137.762899 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -508.352836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352836 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.133 local terms energy: -145.955607 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -515.156223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.156223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156223 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.063 local terms energy: -149.848952 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -22.781 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: 3.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -336.168017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.168017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.168017 (E_RNA) where: Base-Base interactions energy: -221.412 where: short stacking energy: -84.962 Base-Backbone interact. energy: -0.225 local terms energy: -114.531544 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -289.684496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.684496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.684496 (E_RNA) where: Base-Base interactions energy: -181.680 where: short stacking energy: -76.795 Base-Backbone interact. energy: 0.101 local terms energy: -108.105006 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -18.746 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -555.122817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122817 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.001 local terms energy: -156.644470 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -25.920 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -535.650445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.650445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650445 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.005 local terms energy: -153.751557 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -536.865089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.865089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.865089 (E_RNA) where: Base-Base interactions energy: -385.975 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.001 local terms energy: -150.889618 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -47.402 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -530.907147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.907147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.907147 (E_RNA) where: Base-Base interactions energy: -374.457 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.004 local terms energy: -156.445964 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -16.139 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: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -535.867237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.867237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867237 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.198 local terms energy: -143.112886 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -536.848688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.848688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.848688 (E_RNA) where: Base-Base interactions energy: -380.450 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.003 local terms energy: -156.602382 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -501.606275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.606275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.606275 (E_RNA) where: Base-Base interactions energy: -356.601 where: short stacking energy: -141.437 Base-Backbone interact. energy: -0.033 local terms energy: -144.972301 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -509.701270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.701270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.701270 (E_RNA) where: Base-Base interactions energy: -362.952 where: short stacking energy: -138.045 Base-Backbone interact. energy: -0.000 local terms energy: -146.751347 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -330.754724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.754724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.754724 (E_RNA) where: Base-Base interactions energy: -231.724 where: short stacking energy: -101.914 Base-Backbone interact. energy: 2.684 local terms energy: -101.715529 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -310.975800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.975800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.975800 (E_RNA) where: Base-Base interactions energy: -206.821 where: short stacking energy: -77.396 Base-Backbone interact. energy: -0.614 local terms energy: -103.540937 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -556.675663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675663 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.023 local terms energy: -157.918997 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -22.588 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -542.308414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.308414 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -152.794 Base-Backbone interact. energy: -1.001 local terms energy: -148.103377 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -18.870 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -546.217069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.217069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.217069 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.069 local terms energy: -147.595922 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -534.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.841334 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.326 local terms energy: -149.893801 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -522.608886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.608886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608886 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.024 local terms energy: -148.982923 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -522.778728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.778728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.778728 (E_RNA) where: Base-Base interactions energy: -375.928 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.001 local terms energy: -146.849683 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.763 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -516.666926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.666926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.666926 (E_RNA) where: Base-Base interactions energy: -365.922 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.295 local terms energy: -150.450369 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -508.624920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.624920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.624920 (E_RNA) where: Base-Base interactions energy: -370.660 where: short stacking energy: -147.725 Base-Backbone interact. energy: -0.003 local terms energy: -138.295715 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -337.424173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.424173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.424173 (E_RNA) where: Base-Base interactions energy: -231.068 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.378 local terms energy: -105.977927 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -22.425 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -310.381667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.381667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.381667 (E_RNA) where: Base-Base interactions energy: -201.145 where: short stacking energy: -80.818 Base-Backbone interact. energy: 0.068 local terms energy: -109.304314 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -21.479 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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -551.434862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.434862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.434862 (E_RNA) where: Base-Base interactions energy: -388.944 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.336 local terms energy: -162.154437 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.402 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: 357 Temperature: 0.950000 Total energy: -541.559899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559899 (E_RNA) where: Base-Base interactions energy: -387.696 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.042 local terms energy: -153.822358 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -540.782251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.782251 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.123 local terms energy: -155.315561 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.544 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: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -512.765687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.765687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.765687 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.001 local terms energy: -156.106748 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -523.779680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779680 (E_RNA) where: Base-Base interactions energy: -365.265 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.002 local terms energy: -158.840117 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -528.999603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.999603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.999603 (E_RNA) where: Base-Base interactions energy: -375.807 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.002 local terms energy: -153.191069 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -44.863 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -528.988355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.988355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988355 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.471 local terms energy: -154.567809 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.655 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: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -496.234616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.234616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.234616 (E_RNA) where: Base-Base interactions energy: -359.985 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.008 local terms energy: -136.952906 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -313.039975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.039975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.039975 (E_RNA) where: Base-Base interactions energy: -208.929 where: short stacking energy: -90.828 Base-Backbone interact. energy: 0.949 local terms energy: -105.060135 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -293.065515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.065515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.065515 (E_RNA) where: Base-Base interactions energy: -201.168 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.143 local terms energy: -92.031525 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -550.689257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689257 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.000 local terms energy: -160.071216 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -558.334278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.334278 (E_RNA) where: Base-Base interactions energy: -403.645 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.002 local terms energy: -154.687100 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -547.812145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812145 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.002 local terms energy: -164.141649 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -533.969390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.969390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.969390 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.221 local terms energy: -153.926214 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -537.744735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744735 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.002 local terms energy: -147.540894 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.410 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -522.134283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.134283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.134283 (E_RNA) where: Base-Base interactions energy: -373.650 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.004 local terms energy: -148.480355 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -45.915 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -501.749511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749511 (E_RNA) where: Base-Base interactions energy: -361.809 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.046 local terms energy: -139.895238 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -43.330 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -499.387483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.387483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.387483 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.034 local terms energy: -139.891464 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -317.804090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.804090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.804090 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.216 local terms energy: -122.077771 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.104 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -282.281590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.281590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281590 (E_RNA) where: Base-Base interactions energy: -182.790 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.216 local terms energy: -99.275834 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -553.572967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572967 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.312 local terms energy: -157.989342 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -46.978 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -551.594197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.594197 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.004 local terms energy: -155.723413 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.338 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -553.906832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906832 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.002 local terms energy: -159.729093 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -539.128180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128180 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -148.293 Base-Backbone interact. energy: 1.969 local terms energy: -165.287688 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -24.447 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -527.312675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.312675 (E_RNA) where: Base-Base interactions energy: -370.148 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.000 local terms energy: -157.164220 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -46.921 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -518.887639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.887639 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.003 local terms energy: -147.427144 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -485.000099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.000099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.000099 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -136.878 Base-Backbone interact. energy: 0.115 local terms energy: -136.481057 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -502.563219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.563219 (E_RNA) where: Base-Base interactions energy: -364.895 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.038 local terms energy: -137.944414 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -298.525893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.525893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.525893 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.465 local terms energy: -116.753869 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -288.443216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.443216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.443216 (E_RNA) where: Base-Base interactions energy: -192.105 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.787 local terms energy: -96.996353 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -567.749042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.749042 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.018 local terms energy: -166.994330 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -562.145065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145065 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.001 local terms energy: -172.800451 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -547.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959409 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.000 local terms energy: -159.738838 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -26.643 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -536.552036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.552036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.552036 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.001 local terms energy: -159.253472 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.991 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: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -532.809026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.809026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809026 (E_RNA) where: Base-Base interactions energy: -383.649 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.001 local terms energy: -149.159619 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -519.118229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.118229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.118229 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -145.807 Base-Backbone interact. energy: -0.005 local terms energy: -146.687097 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -45.061 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: 360 Temperature: 1.200000 Total energy: -505.993448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.993448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993448 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.424 local terms energy: -132.001537 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -487.620309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.620309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.620309 (E_RNA) where: Base-Base interactions energy: -348.197 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.052 local terms energy: -139.846915 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -310.458278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.458278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.458278 (E_RNA) where: Base-Base interactions energy: -194.046 where: short stacking energy: -81.260 Base-Backbone interact. energy: 2.783 local terms energy: -119.195005 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -311.073694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.073694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.073694 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -85.361 Base-Backbone interact. energy: -0.803 local terms energy: -108.447419 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -555.699671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.699671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699671 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.030 local terms energy: -153.158254 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.712 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -556.554563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.554563 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.002 local terms energy: -161.579213 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -46.738 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: 361 Temperature: 1.000000 Total energy: -547.644880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.644880 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.072 local terms energy: -153.862281 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -536.952199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.952199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952199 (E_RNA) where: Base-Base interactions energy: -380.370 where: short stacking energy: -151.989 Base-Backbone interact. energy: 1.261 local terms energy: -157.843782 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -509.959195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.959195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.959195 (E_RNA) where: Base-Base interactions energy: -366.460 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.297 local terms energy: -143.202604 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -515.768202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.768202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.768202 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.003 local terms energy: -147.472259 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -504.385823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.385823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.385823 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.041 local terms energy: -125.726422 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -488.394857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.394857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.394857 (E_RNA) where: Base-Base interactions energy: -365.071 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.369 local terms energy: -123.350218 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -311.844927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.844927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.844927 (E_RNA) where: Base-Base interactions energy: -201.006 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.617 local terms energy: -110.222142 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -317.330626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.330626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.330626 (E_RNA) where: Base-Base interactions energy: -206.763 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.083 local terms energy: -110.485180 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -550.524087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524087 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.160 local terms energy: -155.328934 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -24.454 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -546.353267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.353267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.353267 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.099 local terms energy: -161.517337 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -546.211458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211458 (E_RNA) where: Base-Base interactions energy: -388.784 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.714848 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -533.944846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944846 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.020 local terms energy: -151.420858 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.465 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -526.336035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.336035 (E_RNA) where: Base-Base interactions energy: -383.157 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.154 local terms energy: -145.267424 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -514.535410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.535410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.535410 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.035 local terms energy: -144.629936 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -43.738 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -510.794146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.794146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.794146 (E_RNA) where: Base-Base interactions energy: -365.484 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.003 local terms energy: -145.306769 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -46.613 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -483.652100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.652100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.652100 (E_RNA) where: Base-Base interactions energy: -335.039 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.003 local terms energy: -148.609907 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -20.112 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -315.152518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.152518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.152518 (E_RNA) where: Base-Base interactions energy: -205.293 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.193 local terms energy: -109.666523 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -27.692 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -278.731794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.731794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.731794 (E_RNA) where: Base-Base interactions energy: -198.943 where: short stacking energy: -70.744 Base-Backbone interact. energy: 0.929 local terms energy: -80.718081 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -552.238035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.238035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238035 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.002 local terms energy: -160.378557 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -551.695781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.695781 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.012 local terms energy: -162.268635 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -27.030 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -558.828086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828086 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.003 local terms energy: -163.037341 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -545.371506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371506 (E_RNA) where: Base-Base interactions energy: -387.711 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.044 local terms energy: -157.616026 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -524.337903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.337903 (E_RNA) where: Base-Base interactions energy: -369.039 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.183 local terms energy: -155.116359 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.688 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -507.079452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.079452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.079452 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.002 local terms energy: -144.035462 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -513.916861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.916861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.916861 (E_RNA) where: Base-Base interactions energy: -356.139 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.599 local terms energy: -157.179043 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -456.395449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.395449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.395449 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -130.348 Base-Backbone interact. energy: 1.594 local terms energy: -132.619426 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.143 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -303.992528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.992528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.992528 (E_RNA) where: Base-Base interactions energy: -199.538 where: short stacking energy: -92.503 Base-Backbone interact. energy: 1.215 local terms energy: -105.669822 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -291.076185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.076185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.076185 (E_RNA) where: Base-Base interactions energy: -204.658 where: short stacking energy: -87.754 Base-Backbone interact. energy: 0.238 local terms energy: -90.460543 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -556.216201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.216201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216201 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.896 local terms energy: -161.423611 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -51.734 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -538.130308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.130308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130308 (E_RNA) where: Base-Base interactions energy: -383.559 where: short stacking energy: -149.165 Base-Backbone interact. energy: 0.693 local terms energy: -155.689996 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -547.673435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.673435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.673435 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.000 local terms energy: -159.164639 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -534.811375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.811375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.811375 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.002 local terms energy: -155.272610 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -535.624766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.624766 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.002 local terms energy: -149.897672 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -517.039459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.039459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.039459 (E_RNA) where: Base-Base interactions energy: -362.520 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.291 local terms energy: -158.223142 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -512.982524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.982524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.982524 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.002 local terms energy: -157.374500 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -437.582254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.582254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.582254 (E_RNA) where: Base-Base interactions energy: -321.184 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.109 local terms energy: -116.369340 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -299.862644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.862644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.862644 (E_RNA) where: Base-Base interactions energy: -191.805 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.758 local terms energy: -107.299103 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -284.166702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.166702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.166702 (E_RNA) where: Base-Base interactions energy: -175.881 where: short stacking energy: -72.182 Base-Backbone interact. energy: -0.274 local terms energy: -108.011817 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -555.353497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.353497 (E_RNA) where: Base-Base interactions energy: -390.145 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.163 local terms energy: -165.045061 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -27.667 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: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -548.615597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615597 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.489 local terms energy: -154.200963 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -545.231278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.231278 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.002 local terms energy: -155.367019 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -536.725223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.725223 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.240 local terms energy: -147.890847 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -52.345 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -529.008690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.008690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.008690 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.026 local terms energy: -152.639431 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -518.201537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201537 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.001 local terms energy: -149.997936 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.708 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: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -512.506027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.506027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506027 (E_RNA) where: Base-Base interactions energy: -373.349 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.032 local terms energy: -139.125397 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -448.332117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.332117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.332117 (E_RNA) where: Base-Base interactions energy: -320.528 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.608 local terms energy: -127.196449 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -302.829460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.829460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.829460 (E_RNA) where: Base-Base interactions energy: -192.995 where: short stacking energy: -73.550 Base-Backbone interact. energy: -1.202 local terms energy: -108.633362 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -20.307 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -283.718611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.718611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.718611 (E_RNA) where: Base-Base interactions energy: -172.878 where: short stacking energy: -74.986 Base-Backbone interact. energy: 0.185 local terms energy: -111.025422 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -561.381764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.381764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381764 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.000 local terms energy: -168.796088 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -25.308 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: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -560.897127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897127 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.030 local terms energy: -161.620971 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.789 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -530.725092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.725092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725092 (E_RNA) where: Base-Base interactions energy: -375.340 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.025 local terms energy: -155.360491 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -534.495199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.495199 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.047 local terms energy: -147.825410 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -518.844580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.844580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.844580 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.007 local terms energy: -150.890571 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -44.539 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -511.687395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.687395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687395 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.298 local terms energy: -146.897861 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -514.764353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.764353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.764353 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -145.886 Base-Backbone interact. energy: -0.004 local terms energy: -143.693023 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -23.419 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -508.493691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.493691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.493691 (E_RNA) where: Base-Base interactions energy: -358.510 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.003 local terms energy: -149.980433 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -321.448066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.448066 (E_RNA) where: Base-Base interactions energy: -211.431 where: short stacking energy: -81.894 Base-Backbone interact. energy: -0.261 local terms energy: -109.756098 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -255.937382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.937382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.937382 (E_RNA) where: Base-Base interactions energy: -151.163 where: short stacking energy: -62.386 Base-Backbone interact. energy: -0.627 local terms energy: -104.148273 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -557.409299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.409299 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.002 local terms energy: -166.675561 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -551.168501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.168501 (E_RNA) where: Base-Base interactions energy: -392.569 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.007 local terms energy: -158.676615 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -525.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.138542 (E_RNA) where: Base-Base interactions energy: -374.039 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.001 local terms energy: -151.097920 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.395 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -521.823211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.823211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823211 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.003 local terms energy: -148.014915 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -533.546133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.546133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.546133 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.008 local terms energy: -157.227146 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -510.655803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.655803 (E_RNA) where: Base-Base interactions energy: -354.618 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.115 local terms energy: -155.922763 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.207 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -525.213637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.213637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.213637 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.335 local terms energy: -146.491088 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -17.840 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: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -501.074459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.074459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.074459 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.113 local terms energy: -132.042959 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -282.755374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.755374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.755374 (E_RNA) where: Base-Base interactions energy: -175.759 where: short stacking energy: -67.990 Base-Backbone interact. energy: 1.865 local terms energy: -108.860763 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -8.083 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -223.917733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.917733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.917733 (E_RNA) where: Base-Base interactions energy: -136.494 where: short stacking energy: -51.487 Base-Backbone interact. energy: -0.680 local terms energy: -86.744039 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -550.553529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.553529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.553529 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.004 local terms energy: -158.825226 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -553.130911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.130911 (E_RNA) where: Base-Base interactions energy: -389.651 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.010 local terms energy: -164.674164 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -527.848730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.848730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.848730 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.025 local terms energy: -145.602310 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -530.259413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.259413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259413 (E_RNA) where: Base-Base interactions energy: -379.122 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.006 local terms energy: -151.130720 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -531.104992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.104992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.104992 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.320 local terms energy: -157.829420 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -44.561 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: 368 Temperature: 1.150000 Total energy: -514.308606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.308606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.308606 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.007 local terms energy: -143.390532 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -44.208 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -514.594130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.594130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.594130 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.013 local terms energy: -136.784891 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -511.110847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.110847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.110847 (E_RNA) where: Base-Base interactions energy: -377.770 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.166 local terms energy: -133.174689 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -47.756 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: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -323.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.656750 (E_RNA) where: Base-Base interactions energy: -216.559 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.319 local terms energy: -106.778371 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -192.227238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.227238 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -43.267 Base-Backbone interact. energy: -1.519 local terms energy: -87.389185 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -565.110430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110430 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.001 local terms energy: -165.267336 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -22.550 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: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -546.499468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.499468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.499468 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.014 local terms energy: -157.161129 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -25.816 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -541.059216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.059216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059216 (E_RNA) where: Base-Base interactions energy: -384.402 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.001 local terms energy: -156.655714 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.951 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -543.476017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.476017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476017 (E_RNA) where: Base-Base interactions energy: -379.812 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.004 local terms energy: -163.660504 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -523.809153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.809153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.809153 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.002 local terms energy: -146.252714 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -24.641 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -504.390141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.390141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.390141 (E_RNA) where: Base-Base interactions energy: -355.393 where: short stacking energy: -136.367 Base-Backbone interact. energy: -0.087 local terms energy: -148.909932 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -525.609840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609840 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.055 local terms energy: -147.224202 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.987 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: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -505.604083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.604083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.604083 (E_RNA) where: Base-Base interactions energy: -359.048 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.003 local terms energy: -146.553247 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -296.179379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.179379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.179379 (E_RNA) where: Base-Base interactions energy: -196.385 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.302 local terms energy: -100.230003 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -185.603452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.603452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.603452 (E_RNA) where: Base-Base interactions energy: -100.579 where: short stacking energy: -46.851 Base-Backbone interact. energy: -1.682 local terms energy: -83.342751 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: 4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -564.631542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.631542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631542 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.000 local terms energy: -165.199371 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.175 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: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -545.281947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.281947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281947 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.001 local terms energy: -150.971700 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -540.688052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.688052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688052 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -148.470 Base-Backbone interact. energy: 2.433 local terms energy: -163.211627 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -537.436264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.436264 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -154.617 Base-Backbone interact. energy: 1.458 local terms energy: -154.125896 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.411 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -501.251753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.251753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.251753 (E_RNA) where: Base-Base interactions energy: -362.190 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.318 local terms energy: -138.743760 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -505.384397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.384397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384397 (E_RNA) where: Base-Base interactions energy: -370.026 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.015 local terms energy: -136.798542 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -43.712 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: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -501.585575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.585575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585575 (E_RNA) where: Base-Base interactions energy: -356.644 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.089 local terms energy: -144.852506 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -43.204 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: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -491.182123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.182123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.182123 (E_RNA) where: Base-Base interactions energy: -353.396 where: short stacking energy: -135.148 Base-Backbone interact. energy: -0.147 local terms energy: -137.750021 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -21.707 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: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -343.136025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.136025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.136025 (E_RNA) where: Base-Base interactions energy: -237.535 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.353 local terms energy: -105.248131 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -182.231600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.231600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.231600 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -51.034 Base-Backbone interact. energy: 0.078 local terms energy: -89.367595 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -563.924458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.924458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.924458 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.002 local terms energy: -160.005019 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -552.608158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.608158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.608158 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.080 local terms energy: -163.821747 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.731 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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -551.946509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946509 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.002 local terms energy: -151.119830 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -533.358794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.358794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.358794 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.212 local terms energy: -153.529730 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -531.105679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.105679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.105679 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.007 local terms energy: -146.673308 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -42.273 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -531.339697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.339697 (E_RNA) where: Base-Base interactions energy: -381.224 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.042 local terms energy: -150.073572 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -47.263 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: 371 Temperature: 1.200000 Total energy: -504.963859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.963859 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.003 local terms energy: -142.789502 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -484.357398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.357398 (E_RNA) where: Base-Base interactions energy: -340.768 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.006 local terms energy: -143.582677 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.971 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -325.934122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.934122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.934122 (E_RNA) where: Base-Base interactions energy: -207.435 where: short stacking energy: -79.349 Base-Backbone interact. energy: 0.265 local terms energy: -118.763619 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -152.488315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.488315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.488315 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -32.306 Base-Backbone interact. energy: 0.301 local terms energy: -83.294971 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -560.807711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.807711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.807711 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.006 local terms energy: -168.294539 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.472 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -550.750917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.750917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.750917 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.257 local terms energy: -155.283923 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.803 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: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -533.187346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.187346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187346 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.149 local terms energy: -150.077860 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -517.677751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.677751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.677751 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.100 local terms energy: -139.548614 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -527.813936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.813936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.813936 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.003 local terms energy: -146.457244 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -45.355 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -521.970090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.970090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.970090 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.625 local terms energy: -137.374077 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -508.839241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.839241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.839241 (E_RNA) where: Base-Base interactions energy: -366.505 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.166 local terms energy: -142.167292 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.845 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -495.554469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.554469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.554469 (E_RNA) where: Base-Base interactions energy: -359.402 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.002 local terms energy: -136.151040 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -18.949 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -309.841173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.841173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.841173 (E_RNA) where: Base-Base interactions energy: -205.518 where: short stacking energy: -89.015 Base-Backbone interact. energy: -0.198 local terms energy: -104.125168 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -22.330 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -129.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.553441 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -33.841 Base-Backbone interact. energy: -0.629 local terms energy: -84.277086 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -555.970100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.970100 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.007 local terms energy: -164.451042 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -27.892 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: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -558.267097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267097 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -151.250 Base-Backbone interact. energy: 0.495 local terms energy: -164.279482 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -548.145990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.145990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145990 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.002 local terms energy: -152.946277 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -539.497312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497312 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.161 local terms energy: -150.931439 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.646 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -516.867195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.867195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.867195 (E_RNA) where: Base-Base interactions energy: -381.209 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.022 local terms energy: -135.636423 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.817 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -521.796451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.796451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.796451 (E_RNA) where: Base-Base interactions energy: -382.195 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.001 local terms energy: -139.600703 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.187 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -517.260829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260829 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.236 local terms energy: -143.644524 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -493.578529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.578529 (E_RNA) where: Base-Base interactions energy: -352.714 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.001 local terms energy: -141.571186 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -298.360230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.360230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.360230 (E_RNA) where: Base-Base interactions energy: -195.772 where: short stacking energy: -82.006 Base-Backbone interact. energy: 0.738 local terms energy: -103.326438 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -15.427 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -122.695031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.695031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.695031 (E_RNA) where: Base-Base interactions energy: -47.205 where: short stacking energy: -34.664 Base-Backbone interact. energy: 4.090 local terms energy: -79.579628 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -5.861 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: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -558.851642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.851642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851642 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.001 local terms energy: -168.442394 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -28.541 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: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -537.066648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.066648 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.909 local terms energy: -157.002611 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -557.503798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503798 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.005 local terms energy: -159.370812 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -535.536754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.536754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536754 (E_RNA) where: Base-Base interactions energy: -383.298 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.003 local terms energy: -152.236010 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.574 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: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -525.624141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624141 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.274 local terms energy: -147.163371 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -46.123 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -516.565930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.565930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.565930 (E_RNA) where: Base-Base interactions energy: -364.231 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.129 local terms energy: -152.205602 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.063 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: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -512.338045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.338045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.338045 (E_RNA) where: Base-Base interactions energy: -362.786 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.010 local terms energy: -149.542607 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -489.764937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.764937 (E_RNA) where: Base-Base interactions energy: -362.230 where: short stacking energy: -140.282 Base-Backbone interact. energy: 0.931 local terms energy: -128.466309 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -318.515857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.515857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.515857 (E_RNA) where: Base-Base interactions energy: -196.853 where: short stacking energy: -81.211 Base-Backbone interact. energy: -0.016 local terms energy: -121.646633 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -132.032784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.032784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.032784 (E_RNA) where: Base-Base interactions energy: -47.067 where: short stacking energy: -32.771 Base-Backbone interact. energy: 0.390 local terms energy: -85.355292 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -566.086837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086837 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.158 local terms energy: -171.157767 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -539.263207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.263207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.263207 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.001 local terms energy: -155.213545 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -547.960264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.960264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.960264 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.004 local terms energy: -154.514854 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -522.642495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.642495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.642495 (E_RNA) where: Base-Base interactions energy: -383.860 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.043 local terms energy: -138.739425 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -43.535 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -518.769634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.769634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.769634 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.004 local terms energy: -144.285320 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -510.276402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276402 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.357 local terms energy: -144.382099 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -508.012009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.012009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.012009 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -137.851 Base-Backbone interact. energy: 0.440 local terms energy: -150.726018 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -45.493 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -500.678671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.678671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678671 (E_RNA) where: Base-Base interactions energy: -363.435 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.002 local terms energy: -137.241096 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -298.898231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.898231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.898231 (E_RNA) where: Base-Base interactions energy: -199.735 where: short stacking energy: -78.681 Base-Backbone interact. energy: 2.689 local terms energy: -101.866455 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -131.429479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.429479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.429479 (E_RNA) where: Base-Base interactions energy: -51.461 where: short stacking energy: -34.448 Base-Backbone interact. energy: 1.053 local terms energy: -81.022170 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: 5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -554.495582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.495582 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.031 local terms energy: -164.110157 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -549.394170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.394170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394170 (E_RNA) where: Base-Base interactions energy: -388.718 where: short stacking energy: -150.327 Base-Backbone interact. energy: 0.886 local terms energy: -161.562252 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -539.025408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.025408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025408 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.005 local terms energy: -157.009727 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -534.370460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370460 (E_RNA) where: Base-Base interactions energy: -380.511 where: short stacking energy: -148.258 Base-Backbone interact. energy: 1.128 local terms energy: -154.986959 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -535.453984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.453984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453984 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.019 local terms energy: -154.578559 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -517.539184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.539184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.539184 (E_RNA) where: Base-Base interactions energy: -381.679 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.006 local terms energy: -135.854721 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -17.384 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -525.744543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.744543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.744543 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.012 local terms energy: -152.124528 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -513.784854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784854 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.281 local terms energy: -143.039741 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -45.307 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -357.984185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.984185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.984185 (E_RNA) where: Base-Base interactions energy: -247.099 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.147 local terms energy: -110.737936 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -29.602 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -130.674787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.674787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.674787 (E_RNA) where: Base-Base interactions energy: -45.062 where: short stacking energy: -41.495 Base-Backbone interact. energy: 2.608 local terms energy: -88.221655 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -570.256633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256633 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.062 local terms energy: -166.221482 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -554.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.473014 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.003 local terms energy: -157.982002 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -548.222531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.222531 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.123 local terms energy: -157.618488 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -513.483444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.483444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.483444 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -138.845 Base-Backbone interact. energy: -0.151 local terms energy: -144.602832 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -525.818631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.818631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.818631 (E_RNA) where: Base-Base interactions energy: -379.181 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.015 local terms energy: -146.622900 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.263 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -516.921284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921284 (E_RNA) where: Base-Base interactions energy: -372.056 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.012 local terms energy: -144.853193 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.685 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -511.587586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.587586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.587586 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.003 local terms energy: -141.860754 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -497.689360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.689360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689360 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.256 local terms energy: -132.498050 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -42.917 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: 377 Temperature: 1.300000 Total energy: -348.860674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.860674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.860674 (E_RNA) where: Base-Base interactions energy: -238.312 where: short stacking energy: -95.260 Base-Backbone interact. energy: -1.091 local terms energy: -109.457164 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -124.414303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.414303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.414303 (E_RNA) where: Base-Base interactions energy: -43.544 where: short stacking energy: -32.503 Base-Backbone interact. energy: 0.152 local terms energy: -81.022429 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: 2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -556.814485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.814485 (E_RNA) where: Base-Base interactions energy: -392.477 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.001 local terms energy: -164.336659 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -550.939903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939903 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.112 local terms energy: -150.912771 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -533.411908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.411908 (E_RNA) where: Base-Base interactions energy: -379.338 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.061 local terms energy: -154.012516 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -538.046213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.046213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046213 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.135 local terms energy: -148.981917 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.822 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -545.293915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.293915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293915 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.126 local terms energy: -159.577200 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -499.798193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.798193 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.248 local terms energy: -150.934743 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -499.936296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936296 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -145.932 Base-Backbone interact. energy: 0.621 local terms energy: -132.271577 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -469.646259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.646259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646259 (E_RNA) where: Base-Base interactions energy: -339.852 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.010 local terms energy: -130.054189 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -333.938922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.938922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.938922 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -81.620 Base-Backbone interact. energy: -0.283 local terms energy: -112.774265 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -133.172260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.172260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.172260 (E_RNA) where: Base-Base interactions energy: -57.334 where: short stacking energy: -42.559 Base-Backbone interact. energy: -0.055 local terms energy: -75.783327 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -565.091852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.091852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091852 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.001 local terms energy: -170.880297 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.208 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -547.257358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.257358 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -149.119 Base-Backbone interact. energy: 0.100 local terms energy: -163.963093 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -27.008 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -550.575642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575642 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.033 local terms energy: -158.611989 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -26.246 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -534.724108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.724108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.724108 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.000 local terms energy: -156.004385 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.673 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: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -522.193303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.193303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193303 (E_RNA) where: Base-Base interactions energy: -373.409 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.002 local terms energy: -150.647203 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -514.285076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285076 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -152.184 Base-Backbone interact. energy: 0.286 local terms energy: -140.416539 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -494.578080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.578080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.578080 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.312 local terms energy: -134.874352 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -493.291060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.291060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291060 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.005 local terms energy: -132.585767 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -354.711200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.711200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.711200 (E_RNA) where: Base-Base interactions energy: -256.177 where: short stacking energy: -104.419 Base-Backbone interact. energy: 2.395 local terms energy: -100.929179 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -25.079 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -128.804368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.804368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.804368 (E_RNA) where: Base-Base interactions energy: -47.826 where: short stacking energy: -36.999 Base-Backbone interact. energy: 2.110 local terms energy: -83.087849 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -2.840 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: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -548.189997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189997 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.158 local terms energy: -159.901579 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -556.147023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.147023 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.001 local terms energy: -167.679298 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -542.321124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321124 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.004 local terms energy: -156.740584 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -522.166560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.166560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.166560 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.013 local terms energy: -157.439139 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -527.246619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.246619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.246619 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.015 local terms energy: -155.180542 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.625 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: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -508.520663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.520663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.520663 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -137.412 Base-Backbone interact. energy: 0.591 local terms energy: -146.271485 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -486.206870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.206870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.206870 (E_RNA) where: Base-Base interactions energy: -351.434 where: short stacking energy: -137.216 Base-Backbone interact. energy: 0.066 local terms energy: -135.355713 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -493.908676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.908676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908676 (E_RNA) where: Base-Base interactions energy: -356.170 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.105 local terms energy: -137.633154 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -338.549855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.549855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.549855 (E_RNA) where: Base-Base interactions energy: -228.651 where: short stacking energy: -88.129 Base-Backbone interact. energy: -0.643 local terms energy: -109.255812 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -124.539372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.539372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.539372 (E_RNA) where: Base-Base interactions energy: -32.932 where: short stacking energy: -28.715 Base-Backbone interact. energy: -1.077 local terms energy: -90.531292 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -560.455937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.455937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455937 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.011 local terms energy: -168.207741 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -558.062054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062054 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.001 local terms energy: -169.192196 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -538.990144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.990144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990144 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.007 local terms energy: -152.150811 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -536.073981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.073981 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.004 local terms energy: -159.733605 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -530.800081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.800081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800081 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.025 local terms energy: -149.904180 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -515.989293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.989293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989293 (E_RNA) where: Base-Base interactions energy: -364.766 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.038 local terms energy: -151.372203 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -484.289400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.289400 (E_RNA) where: Base-Base interactions energy: -351.831 where: short stacking energy: -136.530 Base-Backbone interact. energy: -0.035 local terms energy: -133.203450 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -495.433862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.433862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.433862 (E_RNA) where: Base-Base interactions energy: -354.881 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.311 local terms energy: -140.241684 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.660 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -317.777005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.777005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.777005 (E_RNA) where: Base-Base interactions energy: -207.153 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.157 local terms energy: -111.058354 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.186 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: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -134.377304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.377304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.377304 (E_RNA) where: Base-Base interactions energy: -50.629 where: short stacking energy: -34.744 Base-Backbone interact. energy: -1.754 local terms energy: -81.993701 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: 3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -556.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461821 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.148 local terms energy: -167.190343 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.791 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -551.195834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.195834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195834 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.042 local terms energy: -170.498172 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -545.218859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.218859 (E_RNA) where: Base-Base interactions energy: -393.926 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.008 local terms energy: -151.284813 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -48.584 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -534.565793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.565793 (E_RNA) where: Base-Base interactions energy: -380.878 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.019 local terms energy: -153.931861 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -529.955262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.955262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.955262 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.576 local terms energy: -141.091451 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -50.390 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -522.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.589009 (E_RNA) where: Base-Base interactions energy: -387.597 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.040 local terms energy: -134.952166 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -518.449134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.449134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449134 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.001 local terms energy: -151.343197 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -45.149 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -479.308113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.308113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308113 (E_RNA) where: Base-Base interactions energy: -333.196 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.466 local terms energy: -145.645668 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -39.789 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -329.244072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244072 (E_RNA) where: Base-Base interactions energy: -221.232 where: short stacking energy: -81.603 Base-Backbone interact. energy: -0.331 local terms energy: -108.045211 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -130.351061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.351061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.351061 (E_RNA) where: Base-Base interactions energy: -39.964 where: short stacking energy: -33.390 Base-Backbone interact. energy: -0.461 local terms energy: -90.480597 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -557.268072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268072 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.006 local terms energy: -161.803608 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -22.947 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: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -552.809200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809200 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.004 local terms energy: -157.810545 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -544.361795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.361795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361795 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.158 local terms energy: -158.432765 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -540.299339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.299339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.299339 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -152.866 Base-Backbone interact. energy: 0.377 local terms energy: -154.650741 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.984 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -517.529025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.529025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.529025 (E_RNA) where: Base-Base interactions energy: -368.942 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.012 local terms energy: -148.575104 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -44.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -528.832176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.832176 (E_RNA) where: Base-Base interactions energy: -377.515 where: short stacking energy: -145.927 Base-Backbone interact. energy: -0.002 local terms energy: -152.919810 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -491.164201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.164201 (E_RNA) where: Base-Base interactions energy: -349.639 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.491 local terms energy: -141.034393 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -477.765572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.765572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.765572 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.063 local terms energy: -132.474219 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -306.232661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.232661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.232661 (E_RNA) where: Base-Base interactions energy: -190.116 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.527 local terms energy: -115.754419 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -130.644093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.644093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.644093 (E_RNA) where: Base-Base interactions energy: -60.222 where: short stacking energy: -32.484 Base-Backbone interact. energy: -0.456 local terms energy: -69.966780 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: 5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -564.299486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.299486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.299486 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.002 local terms energy: -164.903652 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -23.300 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -565.038246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038246 (E_RNA) where: Base-Base interactions energy: -402.090 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.001 local terms energy: -162.947546 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.293 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -549.787341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.787341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.787341 (E_RNA) where: Base-Base interactions energy: -393.189 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.019 local terms energy: -156.579251 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -532.183467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.183467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.183467 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.046 local terms energy: -146.226792 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -22.604 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -518.558225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.558225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.558225 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.361 local terms energy: -139.429791 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -512.678602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.678602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.678602 (E_RNA) where: Base-Base interactions energy: -372.056 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.122 local terms energy: -140.501334 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -483.351965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.351965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.351965 (E_RNA) where: Base-Base interactions energy: -342.749 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.151 local terms energy: -140.452464 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -466.585466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.585466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.585466 (E_RNA) where: Base-Base interactions energy: -324.730 where: short stacking energy: -118.674 Base-Backbone interact. energy: -0.093 local terms energy: -141.763234 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -310.950787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.950787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.950787 (E_RNA) where: Base-Base interactions energy: -209.366 where: short stacking energy: -90.745 Base-Backbone interact. energy: 1.173 local terms energy: -102.757384 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -18.480 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: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -131.495902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.495902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.495902 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -35.838 Base-Backbone interact. energy: 0.315 local terms energy: -63.578646 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -556.681532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.681532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681532 (E_RNA) where: Base-Base interactions energy: -394.898 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.014 local terms energy: -161.770096 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.485 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -548.660980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660980 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.000 local terms energy: -155.470718 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.706 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -542.691666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.691666 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.004 local terms energy: -163.953072 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -531.478502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.478502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.478502 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.001 local terms energy: -151.934933 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -499.517225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.517225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.517225 (E_RNA) where: Base-Base interactions energy: -356.191 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.207 local terms energy: -143.118956 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -505.469036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.469036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.469036 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.018 local terms energy: -139.820214 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -507.568302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.568302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.568302 (E_RNA) where: Base-Base interactions energy: -357.628 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.022 local terms energy: -149.918916 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -15.637 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: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -491.262733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.262733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.262733 (E_RNA) where: Base-Base interactions energy: -340.005 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.740 local terms energy: -150.517744 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -306.351941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.351941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.351941 (E_RNA) where: Base-Base interactions energy: -201.443 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.439 local terms energy: -104.469831 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -19.061 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -120.833175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.833175 (E_RNA) where: Base-Base interactions energy: -39.375 where: short stacking energy: -31.618 Base-Backbone interact. energy: -2.065 local terms energy: -79.393256 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: 5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -554.685751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685751 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.718 local terms energy: -161.338129 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -565.442076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.442076 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.004 local terms energy: -162.538947 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -540.746940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746940 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.045 local terms energy: -158.449519 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -538.023617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.023617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.023617 (E_RNA) where: Base-Base interactions energy: -376.728 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.049 local terms energy: -162.465119 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -519.839514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.839514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.839514 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.033 local terms energy: -146.371177 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -501.406452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.406452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.406452 (E_RNA) where: Base-Base interactions energy: -357.919 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.575 local terms energy: -142.912728 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -511.379463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.379463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379463 (E_RNA) where: Base-Base interactions energy: -367.249 where: short stacking energy: -141.700 Base-Backbone interact. energy: 4.233 local terms energy: -148.363012 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -477.173204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.173204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.173204 (E_RNA) where: Base-Base interactions energy: -348.572 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.106 local terms energy: -129.168155 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -338.462797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.462797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.462797 (E_RNA) where: Base-Base interactions energy: -217.960 where: short stacking energy: -93.833 Base-Backbone interact. energy: -0.244 local terms energy: -120.523599 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -130.458878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.458878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.458878 (E_RNA) where: Base-Base interactions energy: -40.434 where: short stacking energy: -31.186 Base-Backbone interact. energy: -0.478 local terms energy: -89.546776 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -1.936 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: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -553.115487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.115487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115487 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.001 local terms energy: -150.161032 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -549.947676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.947676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.947676 (E_RNA) where: Base-Base interactions energy: -385.576 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.043 local terms energy: -164.328091 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.171 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -546.301169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.301169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.301169 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.548 local terms energy: -160.919373 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -526.669972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.669972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.669972 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.041 local terms energy: -159.055699 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -45.328 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -531.575283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.575283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.575283 (E_RNA) where: Base-Base interactions energy: -379.387 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.011 local terms energy: -152.189470 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.187 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: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -524.253605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.253605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253605 (E_RNA) where: Base-Base interactions energy: -376.172 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.000 local terms energy: -148.081664 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -499.861710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.861710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.861710 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -139.516 Base-Backbone interact. energy: 0.043 local terms energy: -137.956609 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.950 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: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -491.897831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.897831 (E_RNA) where: Base-Base interactions energy: -353.826 where: short stacking energy: -135.789 Base-Backbone interact. energy: -0.715 local terms energy: -137.356680 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -309.524457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.524457 (E_RNA) where: Base-Base interactions energy: -190.197 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.421 local terms energy: -118.906904 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -14.996 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -130.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.893432 (E_RNA) where: Base-Base interactions energy: -42.495 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.492 local terms energy: -87.906516 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -565.721559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721559 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.816832 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -48.987 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -544.294603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294603 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.001 local terms energy: -151.122260 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.663 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -547.849715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849715 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.045 local terms energy: -158.795115 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -517.594189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.594189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594189 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.474 local terms energy: -149.457822 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -525.751527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.751527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.751527 (E_RNA) where: Base-Base interactions energy: -370.735 where: short stacking energy: -147.797 Base-Backbone interact. energy: 0.223 local terms energy: -155.352076 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -521.237498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.237498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.237498 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.105 local terms energy: -153.287618 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -502.345848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.345848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.345848 (E_RNA) where: Base-Base interactions energy: -360.323 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.177 local terms energy: -142.801188 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -484.303244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.303244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.303244 (E_RNA) where: Base-Base interactions energy: -341.735 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.000 local terms energy: -142.568203 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -43.070 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -334.660547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.660547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.660547 (E_RNA) where: Base-Base interactions energy: -223.687 where: short stacking energy: -92.497 Base-Backbone interact. energy: 0.119 local terms energy: -111.092119 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -22.159 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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -117.366940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.366940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.366940 (E_RNA) where: Base-Base interactions energy: -30.838 where: short stacking energy: -29.565 Base-Backbone interact. energy: -0.278 local terms energy: -86.251109 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: 0.976 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -558.902829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902829 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.000 local terms energy: -163.157020 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.450 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -552.080982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080982 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.176 local terms energy: -158.700380 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -535.494952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494952 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.282 local terms energy: -151.443430 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.659 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -525.925689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.925689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.925689 (E_RNA) where: Base-Base interactions energy: -363.890 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.001 local terms energy: -162.034994 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -524.664361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.664361 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.003 local terms energy: -147.962587 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -48.415 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: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -508.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903746 (E_RNA) where: Base-Base interactions energy: -368.510 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.005 local terms energy: -140.388607 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -504.708766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.708766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.708766 (E_RNA) where: Base-Base interactions energy: -367.323 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.005 local terms energy: -138.829162 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -481.076590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.076590 (E_RNA) where: Base-Base interactions energy: -337.155 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.252 local terms energy: -144.760296 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -315.616164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.616164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.616164 (E_RNA) where: Base-Base interactions energy: -210.257 where: short stacking energy: -88.234 Base-Backbone interact. energy: 0.887 local terms energy: -106.245294 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -22.460 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -127.817190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.817190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.817190 (E_RNA) where: Base-Base interactions energy: -40.235 where: short stacking energy: -35.485 Base-Backbone interact. energy: -0.499 local terms energy: -87.082945 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: 2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -564.312504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.312504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.312504 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.041 local terms energy: -168.730447 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -545.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988098 (E_RNA) where: Base-Base interactions energy: -386.671 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.006 local terms energy: -159.310521 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.921 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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -541.552759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.552759 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.004 local terms energy: -154.392444 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.125 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -541.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.719608 (E_RNA) where: Base-Base interactions energy: -385.070 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.007 local terms energy: -156.642524 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -527.376157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.376157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376157 (E_RNA) where: Base-Base interactions energy: -376.240 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.002 local terms energy: -151.134963 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.987 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -501.365735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.365735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365735 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.073 local terms energy: -124.000549 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -42.637 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -490.319334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.319334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.319334 (E_RNA) where: Base-Base interactions energy: -349.792 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.005 local terms energy: -140.521813 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -508.779385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.779385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.779385 (E_RNA) where: Base-Base interactions energy: -368.868 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.016 local terms energy: -142.294098 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -15.578 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: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -289.904328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.904328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904328 (E_RNA) where: Base-Base interactions energy: -185.738 where: short stacking energy: -75.817 Base-Backbone interact. energy: -0.587 local terms energy: -103.579433 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -133.851453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.851453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.851453 (E_RNA) where: Base-Base interactions energy: -64.194 where: short stacking energy: -38.327 Base-Backbone interact. energy: -1.954 local terms energy: -68.601282 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: 4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -560.049753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049753 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.018 local terms energy: -163.472222 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -537.179460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.179460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.179460 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.006 local terms energy: -149.829192 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -560.646510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.646510 (E_RNA) where: Base-Base interactions energy: -395.863 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.001 local terms energy: -165.193579 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -529.441534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.441534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441534 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.004 local terms energy: -154.179580 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.892 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -516.486405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.486405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486405 (E_RNA) where: Base-Base interactions energy: -365.669 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.212 local terms energy: -150.605827 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -508.604622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.604622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604622 (E_RNA) where: Base-Base interactions energy: -361.666 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.002 local terms energy: -147.892789 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -506.876945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.876945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.876945 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -141.343 Base-Backbone interact. energy: 1.607 local terms energy: -132.834778 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -44.683 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -516.952384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.952384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.952384 (E_RNA) where: Base-Base interactions energy: -378.885 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.003 local terms energy: -140.777599 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -306.815015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.815015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.815015 (E_RNA) where: Base-Base interactions energy: -205.072 where: short stacking energy: -92.168 Base-Backbone interact. energy: -0.311 local terms energy: -101.432331 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -149.732192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.732192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.732192 (E_RNA) where: Base-Base interactions energy: -61.676 where: short stacking energy: -32.841 Base-Backbone interact. energy: -1.201 local terms energy: -86.854872 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -556.689025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.689025 (E_RNA) where: Base-Base interactions energy: -389.668 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.003 local terms energy: -167.018563 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -24.298 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: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -555.790972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.790972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790972 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.002 local terms energy: -158.208693 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -535.345916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.345916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345916 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.005 local terms energy: -152.857421 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -540.777184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.777184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.777184 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.001 local terms energy: -147.666674 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -518.407767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407767 (E_RNA) where: Base-Base interactions energy: -372.934 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.179 local terms energy: -147.099042 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -46.209 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -511.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.753264 (E_RNA) where: Base-Base interactions energy: -367.330 where: short stacking energy: -145.325 Base-Backbone interact. energy: 0.300 local terms energy: -144.723823 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -22.123 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -508.657615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.657615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.657615 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.630 local terms energy: -144.297153 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -501.928444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928444 (E_RNA) where: Base-Base interactions energy: -367.613 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.009 local terms energy: -134.943401 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -331.390161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.390161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.390161 (E_RNA) where: Base-Base interactions energy: -224.584 where: short stacking energy: -90.150 Base-Backbone interact. energy: 0.018 local terms energy: -106.824530 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -128.077316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.077316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.077316 (E_RNA) where: Base-Base interactions energy: -43.756 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.340 local terms energy: -86.842043 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: 3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -562.974577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.974577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974577 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.006 local terms energy: -164.405921 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -540.699914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699914 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.021 local terms energy: -153.645659 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -550.231330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.231330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231330 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.006 local terms energy: -160.990818 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -535.042565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.042565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.042565 (E_RNA) where: Base-Base interactions energy: -377.285 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.006 local terms energy: -157.751170 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -517.649305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.649305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649305 (E_RNA) where: Base-Base interactions energy: -376.482 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.002 local terms energy: -141.782873 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -520.499038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.499038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.499038 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.238 local terms energy: -154.494245 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -499.789186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.789186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.789186 (E_RNA) where: Base-Base interactions energy: -354.719 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.016 local terms energy: -145.557831 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -502.247930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.247930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.247930 (E_RNA) where: Base-Base interactions energy: -356.196 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.002 local terms energy: -146.129354 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -339.728827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.728827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.728827 (E_RNA) where: Base-Base interactions energy: -227.027 where: short stacking energy: -104.706 Base-Backbone interact. energy: 1.627 local terms energy: -114.348050 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -129.016782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.016782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.016782 (E_RNA) where: Base-Base interactions energy: -40.708 where: short stacking energy: -35.790 Base-Backbone interact. energy: -0.880 local terms energy: -87.428838 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -0.498 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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -552.208905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.208905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208905 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.018 local terms energy: -155.039262 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -555.387180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387180 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.001 local terms energy: -161.458483 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -540.960554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.960554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960554 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.002 local terms energy: -151.582155 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -533.443269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.443269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.443269 (E_RNA) where: Base-Base interactions energy: -372.001 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.002 local terms energy: -162.370642 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -527.383201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.383201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.383201 (E_RNA) where: Base-Base interactions energy: -382.214 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.052 local terms energy: -145.117473 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -15.604 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -515.364020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.364020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.364020 (E_RNA) where: Base-Base interactions energy: -362.752 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.022 local terms energy: -153.483285 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -509.135563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.135563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.135563 (E_RNA) where: Base-Base interactions energy: -359.768 where: short stacking energy: -135.282 Base-Backbone interact. energy: 0.146 local terms energy: -149.514253 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -487.307841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.307841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.307841 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -131.102 Base-Backbone interact. energy: -0.024 local terms energy: -125.766661 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -311.535847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.535847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.535847 (E_RNA) where: Base-Base interactions energy: -205.755 where: short stacking energy: -78.787 Base-Backbone interact. energy: -0.255 local terms energy: -105.525988 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -128.229377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.229377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.229377 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -37.053 Base-Backbone interact. energy: 4.785 local terms energy: -92.721425 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -562.204614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.204614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204614 (E_RNA) where: Base-Base interactions energy: -398.110 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.014 local terms energy: -164.080830 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -26.995 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -550.431742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431742 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.003 local terms energy: -165.414377 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -547.248196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.248196 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.001 local terms energy: -154.561563 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -533.352981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.352981 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.424 local terms energy: -151.275855 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.537 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: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -517.519912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.519912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.519912 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.045 local terms energy: -145.882246 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -501.914788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.914788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.914788 (E_RNA) where: Base-Base interactions energy: -361.307 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.101 local terms energy: -140.506568 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -496.066947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.066947 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.019 local terms energy: -137.528203 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.892 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: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -484.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.796565 (E_RNA) where: Base-Base interactions energy: -353.748 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.053 local terms energy: -131.269167 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -304.600732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.600732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.600732 (E_RNA) where: Base-Base interactions energy: -197.939 where: short stacking energy: -81.078 Base-Backbone interact. energy: 2.973 local terms energy: -109.634741 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -113.106344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.106344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.106344 (E_RNA) where: Base-Base interactions energy: -34.447 where: short stacking energy: -29.871 Base-Backbone interact. energy: -1.473 local terms energy: -77.545170 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -554.038519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038519 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.002 local terms energy: -161.882015 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -554.906937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906937 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.002 local terms energy: -155.915721 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -544.818820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.818820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818820 (E_RNA) where: Base-Base interactions energy: -387.030 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.037 local terms energy: -157.752604 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.928 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -539.355476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.355476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.355476 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.001 local terms energy: -146.158504 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.506 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: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -525.115591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.115591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.115591 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -144.740 Base-Backbone interact. energy: -0.422 local terms energy: -147.741101 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.518 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: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -510.363938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.363938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.363938 (E_RNA) where: Base-Base interactions energy: -369.376 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.097 local terms energy: -140.890749 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -524.016687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016687 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.002 local terms energy: -149.407074 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -499.401260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.401260 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.006 local terms energy: -129.574518 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -326.154465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.154465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.154465 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -75.517 Base-Backbone interact. energy: -0.316 local terms energy: -126.834261 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -136.599412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.599412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.599412 (E_RNA) where: Base-Base interactions energy: -52.446 where: short stacking energy: -38.726 Base-Backbone interact. energy: 1.494 local terms energy: -85.647768 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -2.444 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -555.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911677 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.123 local terms energy: -157.399145 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -549.776500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.776500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.776500 (E_RNA) where: Base-Base interactions energy: -390.424 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.001 local terms energy: -159.876257 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -549.049752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.049752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049752 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.008 local terms energy: -159.414862 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -534.174093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.174093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.174093 (E_RNA) where: Base-Base interactions energy: -376.656 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.154 local terms energy: -157.364224 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.092 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -520.079724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079724 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.002 local terms energy: -142.443518 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -511.076326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.076326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.076326 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.092 local terms energy: -139.866832 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -491.257857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.257857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.257857 (E_RNA) where: Base-Base interactions energy: -352.443 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.007 local terms energy: -138.807954 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -511.166984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166984 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.157 local terms energy: -138.668820 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.064 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -326.266110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.266110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.266110 (E_RNA) where: Base-Base interactions energy: -218.944 where: short stacking energy: -95.356 Base-Backbone interact. energy: -0.270 local terms energy: -107.052045 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -132.142718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.142718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.142718 (E_RNA) where: Base-Base interactions energy: -48.025 where: short stacking energy: -35.979 Base-Backbone interact. energy: 0.418 local terms energy: -84.535879 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -560.166448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166448 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.007 local terms energy: -159.504474 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -19.996 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: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -555.078344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078344 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.008 local terms energy: -159.977714 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -533.219110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.219110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.219110 (E_RNA) where: Base-Base interactions energy: -384.196 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.060 local terms energy: -149.163578 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.842 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: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -536.525024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.525024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.525024 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.002 local terms energy: -154.209846 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.174 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -517.362405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.362405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.362405 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.016 local terms energy: -132.805344 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -508.975489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.975489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.975489 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.127 local terms energy: -141.199886 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -513.891978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.891978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.891978 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -147.493 Base-Backbone interact. energy: -0.018 local terms energy: -141.990816 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.644 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: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -492.617199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.617199 (E_RNA) where: Base-Base interactions energy: -352.428 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.109 local terms energy: -140.530014 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -334.100398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.100398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.100398 (E_RNA) where: Base-Base interactions energy: -224.877 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.767 local terms energy: -108.791974 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -141.355915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.355915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.355915 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.695 local terms energy: -77.815970 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: 4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -556.935623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.935623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935623 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.000 local terms energy: -161.977269 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -547.433569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.433569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433569 (E_RNA) where: Base-Base interactions energy: -389.260 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.389 local terms energy: -158.253325 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -538.016151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.016151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.016151 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.003 local terms energy: -144.834472 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -539.687960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.687960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687960 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.211 local terms energy: -148.075424 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -531.555718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.555718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555718 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.082 local terms energy: -155.141001 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.410 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -517.841812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.841812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.841812 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.107 local terms energy: -143.637188 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -510.282516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.282516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.282516 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.007 local terms energy: -146.196920 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.289 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: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -490.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.679483 (E_RNA) where: Base-Base interactions energy: -352.410 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.291 local terms energy: -138.143838 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -348.394307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.394307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.394307 (E_RNA) where: Base-Base interactions energy: -220.609 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.069 local terms energy: -127.716264 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -133.254729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.254729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.254729 (E_RNA) where: Base-Base interactions energy: -45.513 where: short stacking energy: -28.091 Base-Backbone interact. energy: -1.261 local terms energy: -86.480999 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -560.676080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.676080 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.575 local terms energy: -161.397672 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -551.436392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436392 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.002 local terms energy: -157.236266 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -551.851127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.851127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851127 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.001 local terms energy: -156.470564 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -533.423059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.423059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423059 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.047 local terms energy: -149.259209 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.116 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -522.034701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.034701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.034701 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.000 local terms energy: -145.695774 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -44.829 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -519.867914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.867914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867914 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.042 local terms energy: -148.323130 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -501.479236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.479236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.479236 (E_RNA) where: Base-Base interactions energy: -364.821 where: short stacking energy: -139.887 Base-Backbone interact. energy: 0.799 local terms energy: -142.217472 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.863 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: 4.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -490.560282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560282 (E_RNA) where: Base-Base interactions energy: -345.708 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.008 local terms energy: -144.844212 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -44.218 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -347.761752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.761752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.761752 (E_RNA) where: Base-Base interactions energy: -223.367 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.092 local terms energy: -124.303055 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -148.784621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.784621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.784621 (E_RNA) where: Base-Base interactions energy: -59.849 where: short stacking energy: -36.497 Base-Backbone interact. energy: -1.158 local terms energy: -87.777415 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -1.166 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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -553.904666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904666 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.007 local terms energy: -156.132757 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -550.615883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.615883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.615883 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.008 local terms energy: -164.604343 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.398 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -546.660468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.660468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.660468 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.778 local terms energy: -156.258320 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.926 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: 401 Temperature: 1.050000 Total energy: -528.751523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.751523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.751523 (E_RNA) where: Base-Base interactions energy: -378.438 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.008 local terms energy: -150.305563 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -47.559 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -523.980291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.980291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.980291 (E_RNA) where: Base-Base interactions energy: -389.136 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.015 local terms energy: -136.561442 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -527.819282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.819282 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.014 local terms energy: -154.618167 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.969 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -497.689618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.689618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689618 (E_RNA) where: Base-Base interactions energy: -359.630 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.071 local terms energy: -138.433091 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -503.746610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.746610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.746610 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.005 local terms energy: -145.860422 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -279.919750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.919750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.919750 (E_RNA) where: Base-Base interactions energy: -182.642 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.390 local terms energy: -96.887096 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -19.081 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: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -124.305885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.305885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.305885 (E_RNA) where: Base-Base interactions energy: -51.696 where: short stacking energy: -38.379 Base-Backbone interact. energy: -0.361 local terms energy: -72.249826 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -561.759709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759709 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.283 local terms energy: -166.229787 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -545.078093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078093 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.248 local terms energy: -169.136405 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.070 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -542.188700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188700 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.020 local terms energy: -166.812892 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.644 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: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -526.827841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.827841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827841 (E_RNA) where: Base-Base interactions energy: -365.141 where: short stacking energy: -142.212 Base-Backbone interact. energy: -0.939 local terms energy: -160.747239 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.765 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -525.314337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.314337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314337 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.144 local terms energy: -155.197866 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.406 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: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -505.542466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.542466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.542466 (E_RNA) where: Base-Base interactions energy: -368.871 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.040 local terms energy: -136.631465 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.393 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -482.229941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.229941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.229941 (E_RNA) where: Base-Base interactions energy: -344.641 where: short stacking energy: -133.194 Base-Backbone interact. energy: 0.339 local terms energy: -138.211763 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -497.355464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.355464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.355464 (E_RNA) where: Base-Base interactions energy: -355.404 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.046 local terms energy: -141.905640 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -16.771 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -304.250035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.250035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.250035 (E_RNA) where: Base-Base interactions energy: -192.038 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.187 local terms energy: -112.024878 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -112.070781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.070781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.070781 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -16.562 Base-Backbone interact. energy: 1.182 local terms energy: -72.751155 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: 8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -559.552933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552933 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.284 local terms energy: -160.448565 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -554.750987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750987 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.000 local terms energy: -163.700273 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.038 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -534.245675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.245675 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -150.145 Base-Backbone interact. energy: -0.813 local terms energy: -146.943164 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.773 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: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -540.390836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.390836 (E_RNA) where: Base-Base interactions energy: -386.255 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.002 local terms energy: -154.134225 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -519.473523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.473523 (E_RNA) where: Base-Base interactions energy: -371.343 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.287 local terms energy: -147.843518 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -513.714788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.714788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.714788 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -137.637 Base-Backbone interact. energy: 0.340 local terms energy: -147.172230 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -497.680558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.680558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.680558 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.050 local terms energy: -147.621968 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.585 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -508.183845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183845 (E_RNA) where: Base-Base interactions energy: -371.760 where: short stacking energy: -147.916 Base-Backbone interact. energy: -0.055 local terms energy: -136.368763 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -301.276989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.276989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.276989 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -70.499 Base-Backbone interact. energy: 0.383 local terms energy: -112.691443 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -136.677220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.677220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.677220 (E_RNA) where: Base-Base interactions energy: -50.461 where: short stacking energy: -37.374 Base-Backbone interact. energy: -1.011 local terms energy: -85.205407 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: 8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -548.519283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.519283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.519283 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.158 local terms energy: -160.999985 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -553.046862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.046862 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.135 local terms energy: -160.790371 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -537.540614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540614 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.002 local terms energy: -147.003333 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -529.865823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.865823 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.002 local terms energy: -145.770045 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -527.089113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089113 (E_RNA) where: Base-Base interactions energy: -369.405 where: short stacking energy: -141.453 Base-Backbone interact. energy: 0.346 local terms energy: -160.613838 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -516.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.115146 (E_RNA) where: Base-Base interactions energy: -371.975 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.005 local terms energy: -144.134820 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -21.155 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: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -523.230763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.230763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230763 (E_RNA) where: Base-Base interactions energy: -369.883 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.044 local terms energy: -153.304027 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -504.675657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.675657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.675657 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.003 local terms energy: -136.847834 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -292.704050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.704050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.704050 (E_RNA) where: Base-Base interactions energy: -172.495 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.714 local terms energy: -120.280349 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -124.473176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.473176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.473176 (E_RNA) where: Base-Base interactions energy: -34.330 where: short stacking energy: -33.495 Base-Backbone interact. energy: -0.203 local terms energy: -89.939983 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -561.307791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.307791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.307791 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.001 local terms energy: -164.967599 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -554.035954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035954 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.018 local terms energy: -160.452953 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -546.073910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073910 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.005 local terms energy: -151.923185 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -543.099324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.099324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099324 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.000 local terms energy: -155.449974 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -525.611102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.611102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.611102 (E_RNA) where: Base-Base interactions energy: -374.022 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.167 local terms energy: -151.422304 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.748 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: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -502.890294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.890294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.890294 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.025 local terms energy: -151.650870 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -520.703251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703251 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.159 local terms energy: -145.646601 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -494.542221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.542221 (E_RNA) where: Base-Base interactions energy: -352.748 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.198 local terms energy: -141.595822 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -24.543 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -290.017848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.017848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.017848 (E_RNA) where: Base-Base interactions energy: -182.602 where: short stacking energy: -74.105 Base-Backbone interact. energy: -0.035 local terms energy: -109.828361 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -145.647482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.647482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.647482 (E_RNA) where: Base-Base interactions energy: -45.411 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.846 local terms energy: -99.389952 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -558.594657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594657 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.053 local terms energy: -162.860574 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -562.904880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904880 (E_RNA) where: Base-Base interactions energy: -399.086 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.048 local terms energy: -163.770295 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.095 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -541.753980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753980 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.004 local terms energy: -154.576809 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -536.424305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.424305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.424305 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.001 local terms energy: -154.822843 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -521.744973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744973 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -140.610 Base-Backbone interact. energy: 0.344 local terms energy: -149.656375 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.593 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -508.333867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.333867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.333867 (E_RNA) where: Base-Base interactions energy: -371.770 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.008 local terms energy: -136.555683 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -506.077483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.077483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077483 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.297 local terms energy: -133.873916 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -498.658216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658216 (E_RNA) where: Base-Base interactions energy: -359.617 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.256 local terms energy: -138.784647 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -304.397135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.397135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.397135 (E_RNA) where: Base-Base interactions energy: -192.609 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.571 local terms energy: -111.217255 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -125.349878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.349878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.349878 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -27.974 Base-Backbone interact. energy: -0.904 local terms energy: -79.367200 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: 8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -562.742708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742708 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.025 local terms energy: -157.900834 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -548.494667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.494667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494667 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.014 local terms energy: -161.106327 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -541.989250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.989250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.989250 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.034 local terms energy: -158.198249 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.284 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -542.906813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.906813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.906813 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.044 local terms energy: -164.372630 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.439 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: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -529.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681408 (E_RNA) where: Base-Base interactions energy: -381.902 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.037 local terms energy: -147.743197 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.561 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -513.334760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.334760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334760 (E_RNA) where: Base-Base interactions energy: -374.145 where: short stacking energy: -138.567 Base-Backbone interact. energy: 0.047 local terms energy: -140.278944 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -45.420 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -496.999323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.999323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.999323 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.116 local terms energy: -138.289031 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -506.566082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.566082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.566082 (E_RNA) where: Base-Base interactions energy: -364.724 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.075 local terms energy: -141.805407 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -317.255404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.255404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.255404 (E_RNA) where: Base-Base interactions energy: -204.220 where: short stacking energy: -84.662 Base-Backbone interact. energy: 0.527 local terms energy: -113.561879 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -125.523315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.523315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.523315 (E_RNA) where: Base-Base interactions energy: -35.043 where: short stacking energy: -28.580 Base-Backbone interact. energy: -0.886 local terms energy: -89.857437 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: 5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -554.815976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.815976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815976 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.574 local terms energy: -162.097556 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.663 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: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -565.380426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380426 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.001 local terms energy: -162.985025 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -25.039 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -544.317083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317083 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.131 local terms energy: -157.702444 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.628 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: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -526.973310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.973310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.973310 (E_RNA) where: Base-Base interactions energy: -380.430 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.006 local terms energy: -146.988767 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -506.570602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.570602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570602 (E_RNA) where: Base-Base interactions energy: -354.453 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.005 local terms energy: -152.112164 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.313 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -516.692500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.692500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.692500 (E_RNA) where: Base-Base interactions energy: -370.988 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.001 local terms energy: -146.203223 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -519.069435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.069435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.069435 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.523 local terms energy: -150.353511 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -44.909 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -507.028420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.028420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.028420 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.063 local terms energy: -134.787462 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -341.169225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.169225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.169225 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -90.340 Base-Backbone interact. energy: 1.111 local terms energy: -110.095269 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -113.316104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.316104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.316104 (E_RNA) where: Base-Base interactions energy: -43.082 where: short stacking energy: -32.984 Base-Backbone interact. energy: -1.386 local terms energy: -68.847536 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -1.219 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -568.422490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.422490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422490 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.002 local terms energy: -163.291606 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -20.307 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: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -567.314385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.314385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314385 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.002 local terms energy: -166.222917 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.230 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -544.086129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086129 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.002 local terms energy: -156.014691 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -26.124 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: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -542.216810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.216810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216810 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.010 local terms energy: -152.922233 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -530.789706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.789706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.789706 (E_RNA) where: Base-Base interactions energy: -376.260 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.005 local terms energy: -154.525161 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.044 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -512.056757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.056757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.056757 (E_RNA) where: Base-Base interactions energy: -356.800 where: short stacking energy: -142.127 Base-Backbone interact. energy: -0.003 local terms energy: -156.581428 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -508.377517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.377517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377517 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.477 local terms energy: -141.784350 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -512.399705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.399705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399705 (E_RNA) where: Base-Base interactions energy: -367.486 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.035 local terms energy: -145.012658 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -316.039175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.039175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.039175 (E_RNA) where: Base-Base interactions energy: -199.772 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.237 local terms energy: -116.030235 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -20.721 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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -145.792987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.792987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.792987 (E_RNA) where: Base-Base interactions energy: -57.712 where: short stacking energy: -30.441 Base-Backbone interact. energy: -0.446 local terms energy: -87.635014 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -557.819331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819331 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.015 local terms energy: -159.402729 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -558.175031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.175031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.175031 (E_RNA) where: Base-Base interactions energy: -405.479 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.615 local terms energy: -152.920600 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -548.742139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.742139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.742139 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.008 local terms energy: -134.784188 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -539.059552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.059552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.059552 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.004 local terms energy: -154.635520 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -528.988067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.988067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988067 (E_RNA) where: Base-Base interactions energy: -364.168 where: short stacking energy: -140.924 Base-Backbone interact. energy: -0.441 local terms energy: -164.379277 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -503.634668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.634668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634668 (E_RNA) where: Base-Base interactions energy: -358.279 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.032 local terms energy: -145.323024 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -503.103890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.103890 (E_RNA) where: Base-Base interactions energy: -365.272 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.033 local terms energy: -137.799048 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -45.138 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -501.436961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.436961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.436961 (E_RNA) where: Base-Base interactions energy: -367.742 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.095 local terms energy: -139.337133 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -312.581343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.581343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.581343 (E_RNA) where: Base-Base interactions energy: -195.435 where: short stacking energy: -80.267 Base-Backbone interact. energy: -1.226 local terms energy: -115.920727 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -139.587721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.587721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.587721 (E_RNA) where: Base-Base interactions energy: -54.557 where: short stacking energy: -50.020 Base-Backbone interact. energy: -0.323 local terms energy: -84.708329 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -554.819615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819615 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.011 local terms energy: -155.625533 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.137 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -558.367717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367717 (E_RNA) where: Base-Base interactions energy: -400.601 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.195 local terms energy: -158.718821 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -26.962 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: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -550.208058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208058 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.002 local terms energy: -158.859685 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -539.936805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936805 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.001 local terms energy: -144.176270 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -45.939 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -536.573155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.573155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573155 (E_RNA) where: Base-Base interactions energy: -398.951 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.055 local terms energy: -137.567177 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -504.055859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.055859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.055859 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.086 local terms energy: -131.172347 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -511.398481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.398481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398481 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.070 local terms energy: -143.198354 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -23.821 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: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -506.148299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.148299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.148299 (E_RNA) where: Base-Base interactions energy: -367.869 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.001 local terms energy: -138.657194 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -321.604287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.604287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.604287 (E_RNA) where: Base-Base interactions energy: -205.874 where: short stacking energy: -88.738 Base-Backbone interact. energy: -0.158 local terms energy: -115.571604 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -128.205442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.205442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.205442 (E_RNA) where: Base-Base interactions energy: -48.064 where: short stacking energy: -38.387 Base-Backbone interact. energy: 1.360 local terms energy: -81.502244 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -561.025664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025664 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.015 local terms energy: -163.687244 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.631 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -553.706096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.706096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.706096 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.001 local terms energy: -163.303554 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -548.022062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022062 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.285 local terms energy: -153.568420 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -46.814 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -541.674780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674780 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.011 local terms energy: -152.019873 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -532.127025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127025 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.031 local terms energy: -140.860548 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -501.081568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.081568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.081568 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.012 local terms energy: -142.373738 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -46.306 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -506.702298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.702298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.702298 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -142.766 Base-Backbone interact. energy: 1.818 local terms energy: -142.838745 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -490.758220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.758220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.758220 (E_RNA) where: Base-Base interactions energy: -353.697 where: short stacking energy: -133.036 Base-Backbone interact. energy: 0.316 local terms energy: -137.377533 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -41.907 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -319.100413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.100413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.100413 (E_RNA) where: Base-Base interactions energy: -211.280 where: short stacking energy: -86.216 Base-Backbone interact. energy: -0.225 local terms energy: -110.283480 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -131.942443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.942443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.942443 (E_RNA) where: Base-Base interactions energy: -60.462 where: short stacking energy: -44.226 Base-Backbone interact. energy: 0.447 local terms energy: -71.927351 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: 5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -553.569341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569341 (E_RNA) where: Base-Base interactions energy: -395.211 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.001 local terms energy: -158.366201 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -558.276924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.276924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276924 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.009 local terms energy: -164.025911 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -527.944921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.944921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944921 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -151.300 Base-Backbone interact. energy: 0.468 local terms energy: -152.432938 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -537.534141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.534141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534141 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.001 local terms energy: -159.753429 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.241 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: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -549.952273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952273 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.122 local terms energy: -162.286511 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -45.913 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -526.130770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.130770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.130770 (E_RNA) where: Base-Base interactions energy: -380.049 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.047 local terms energy: -146.034373 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -50.994 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: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -493.374258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.374258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.374258 (E_RNA) where: Base-Base interactions energy: -359.461 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.846 local terms energy: -133.067773 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -487.282138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.282138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282138 (E_RNA) where: Base-Base interactions energy: -346.702 where: short stacking energy: -128.095 Base-Backbone interact. energy: -0.028 local terms energy: -140.552751 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -17.162 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: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -325.752026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.752026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.752026 (E_RNA) where: Base-Base interactions energy: -199.852 where: short stacking energy: -84.902 Base-Backbone interact. energy: -0.723 local terms energy: -125.176907 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -23.676 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -133.753541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.753541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.753541 (E_RNA) where: Base-Base interactions energy: -53.006 where: short stacking energy: -47.635 Base-Backbone interact. energy: -0.746 local terms energy: -80.002280 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -563.097198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097198 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.007 local terms energy: -156.894631 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.461 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -548.918231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.918231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.918231 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.003 local terms energy: -161.530483 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -548.127470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127470 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.242 local terms energy: -161.755642 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -543.625721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625721 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.197 local terms energy: -159.025462 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.906 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -536.137122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.137122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137122 (E_RNA) where: Base-Base interactions energy: -387.663 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.011 local terms energy: -149.406455 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -525.825252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.825252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.825252 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -147.317 Base-Backbone interact. energy: -0.068 local terms energy: -148.908592 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -17.504 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: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -517.282021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.282021 (E_RNA) where: Base-Base interactions energy: -359.703 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.001 local terms energy: -157.577982 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -487.141279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141279 (E_RNA) where: Base-Base interactions energy: -367.548 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.136 local terms energy: -119.553459 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -281.513334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.513334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.513334 (E_RNA) where: Base-Base interactions energy: -189.096 where: short stacking energy: -79.949 Base-Backbone interact. energy: 0.445 local terms energy: -92.862837 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -13.908 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: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -125.699930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.699930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.699930 (E_RNA) where: Base-Base interactions energy: -55.751 where: short stacking energy: -22.735 Base-Backbone interact. energy: 1.256 local terms energy: -71.204174 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: 5.836 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -561.215615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215615 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.023 local terms energy: -160.166688 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -26.700 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: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -555.612547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.612547 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.015 local terms energy: -162.281146 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -557.802627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.802627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802627 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.001 local terms energy: -165.501465 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -536.691616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.691616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691616 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.010 local terms energy: -157.075996 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -531.792835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.792835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.792835 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.004 local terms energy: -144.444140 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -515.050015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.050015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.050015 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.022 local terms energy: -142.861439 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -16.942 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -507.567670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.567670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.567670 (E_RNA) where: Base-Base interactions energy: -359.968 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.284 local terms energy: -149.871875 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.668 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: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -476.587683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.587683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.587683 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.467 local terms energy: -131.452497 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -41.706 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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -278.759229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.759229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.759229 (E_RNA) where: Base-Base interactions energy: -165.448 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.116 local terms energy: -113.195395 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -123.880668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.880668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.880668 (E_RNA) where: Base-Base interactions energy: -54.242 where: short stacking energy: -28.765 Base-Backbone interact. energy: -0.884 local terms energy: -68.754663 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: 9.411 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: 416 Temperature: 0.900000 Total energy: -565.024100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024100 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.000 local terms energy: -164.729924 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.062 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -548.351448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.351448 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.463 local terms energy: -163.554949 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.455 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -536.070039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.070039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070039 (E_RNA) where: Base-Base interactions energy: -385.514 where: short stacking energy: -146.276 Base-Backbone interact. energy: 0.666 local terms energy: -151.222132 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.690 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: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -531.957736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.957736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.957736 (E_RNA) where: Base-Base interactions energy: -386.034 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.970 local terms energy: -144.954007 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -534.457664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.457664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.457664 (E_RNA) where: Base-Base interactions energy: -380.634 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.048 local terms energy: -153.775465 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -520.686291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686291 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.006 local terms energy: -150.428712 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -46.363 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: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -515.215373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.215373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.215373 (E_RNA) where: Base-Base interactions energy: -374.010 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.169 local terms energy: -141.036427 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -43.853 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -483.821691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.821691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821691 (E_RNA) where: Base-Base interactions energy: -335.139 where: short stacking energy: -136.074 Base-Backbone interact. energy: -0.006 local terms energy: -148.676366 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -42.948 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -280.783442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.783442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.783442 (E_RNA) where: Base-Base interactions energy: -163.399 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.057 local terms energy: -117.327739 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -13.549 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -125.008503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.008503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.008503 (E_RNA) where: Base-Base interactions energy: -67.615 where: short stacking energy: -17.285 Base-Backbone interact. energy: -0.032 local terms energy: -57.361223 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: 13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -562.219665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.219665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219665 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.001 local terms energy: -170.003177 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.736 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -542.924196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.924196 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.001 local terms energy: -154.122712 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -548.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.084815 (E_RNA) where: Base-Base interactions energy: -396.490 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.003 local terms energy: -151.591499 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -550.159377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.159377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159377 (E_RNA) where: Base-Base interactions energy: -386.645 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.012 local terms energy: -163.502635 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.556 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: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -538.611070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.611070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611070 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -157.174 Base-Backbone interact. energy: 2.849 local terms energy: -154.223469 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.392 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -512.789245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.789245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.789245 (E_RNA) where: Base-Base interactions energy: -377.676 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.333 local terms energy: -138.884153 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -502.762097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.762097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.762097 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.006 local terms energy: -129.228709 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -489.806500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.806500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.806500 (E_RNA) where: Base-Base interactions energy: -357.124 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.218 local terms energy: -132.465268 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -265.023483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.023483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.023483 (E_RNA) where: Base-Base interactions energy: -171.955 where: short stacking energy: -72.873 Base-Backbone interact. energy: -0.639 local terms energy: -92.429637 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -13.424 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -128.390000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.390000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.390000 (E_RNA) where: Base-Base interactions energy: -53.527 where: short stacking energy: -40.144 Base-Backbone interact. energy: 0.432 local terms energy: -75.295587 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -560.865628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865628 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.022 local terms energy: -159.915054 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.765 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -545.892498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.892498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.892498 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.057 local terms energy: -152.807747 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -45.305 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -545.627415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.627415 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.004 local terms energy: -154.697152 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.899 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: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -532.910638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.910638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.910638 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.826 local terms energy: -145.751834 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -518.053177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.053177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053177 (E_RNA) where: Base-Base interactions energy: -369.048 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.027 local terms energy: -148.978239 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.215 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: 418 Temperature: 1.150000 Total energy: -530.629557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.629557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.629557 (E_RNA) where: Base-Base interactions energy: -379.845 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.015 local terms energy: -150.769271 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -515.467397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467397 (E_RNA) where: Base-Base interactions energy: -370.312 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.283 local terms energy: -146.289741 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -23.644 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: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -495.923163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923163 (E_RNA) where: Base-Base interactions energy: -371.275 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.099 local terms energy: -124.548772 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -41.419 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: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -290.221832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.221832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.221832 (E_RNA) where: Base-Base interactions energy: -186.737 where: short stacking energy: -86.681 Base-Backbone interact. energy: -2.466 local terms energy: -101.018269 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -129.115443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.115443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.115443 (E_RNA) where: Base-Base interactions energy: -51.305 where: short stacking energy: -43.194 Base-Backbone interact. energy: -0.386 local terms energy: -77.771778 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -556.895339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895339 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.001 local terms energy: -163.639239 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -548.320502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.320502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320502 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.025 local terms energy: -149.562154 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -552.642263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642263 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.008 local terms energy: -163.109330 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -523.351480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.351480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.351480 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.001 local terms energy: -150.828892 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.437 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -529.334536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.334536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.334536 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.001 local terms energy: -152.094209 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -515.397377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.397377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.397377 (E_RNA) where: Base-Base interactions energy: -369.744 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.003 local terms energy: -146.083496 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.922 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: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -511.773036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.773036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.773036 (E_RNA) where: Base-Base interactions energy: -363.867 where: short stacking energy: -136.470 Base-Backbone interact. energy: -0.210 local terms energy: -147.696474 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -24.829 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -494.482523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482523 (E_RNA) where: Base-Base interactions energy: -361.980 where: short stacking energy: -137.090 Base-Backbone interact. energy: -0.004 local terms energy: -132.498004 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -313.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.370846 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -82.807 Base-Backbone interact. energy: -1.577 local terms energy: -118.366162 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -18.893 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -141.988941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.988941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.988941 (E_RNA) where: Base-Base interactions energy: -51.041 where: short stacking energy: -29.485 Base-Backbone interact. energy: -0.085 local terms energy: -90.862958 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -555.932180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.932180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932180 (E_RNA) where: Base-Base interactions energy: -395.563 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.002 local terms energy: -160.366993 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -551.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.005401 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.004 local terms energy: -151.732736 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -551.053117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.053117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053117 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.001 local terms energy: -164.480058 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -47.976 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -538.909840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.909840 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.006 local terms energy: -155.742396 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.634 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -525.757494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757494 (E_RNA) where: Base-Base interactions energy: -368.662 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.006 local terms energy: -157.089161 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -528.598480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.598480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.598480 (E_RNA) where: Base-Base interactions energy: -383.156 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.597 local terms energy: -145.307143 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -449.494291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.494291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.494291 (E_RNA) where: Base-Base interactions energy: -329.743 where: short stacking energy: -132.336 Base-Backbone interact. energy: -0.303 local terms energy: -119.447932 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -489.579105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.579105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.579105 (E_RNA) where: Base-Base interactions energy: -347.250 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.003 local terms energy: -142.326764 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -286.078268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.078268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.078268 (E_RNA) where: Base-Base interactions energy: -184.222 where: short stacking energy: -71.242 Base-Backbone interact. energy: -0.526 local terms energy: -101.330367 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -123.393729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.393729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.393729 (E_RNA) where: Base-Base interactions energy: -46.377 where: short stacking energy: -30.303 Base-Backbone interact. energy: -2.353 local terms energy: -74.664499 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: 9.908 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -555.651904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.651904 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.032 local terms energy: -164.344257 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -545.492127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.492127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492127 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.005 local terms energy: -154.934276 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.344 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: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -540.177636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.177636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.177636 (E_RNA) where: Base-Base interactions energy: -383.425 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.033 local terms energy: -156.719351 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.050 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -548.870836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.870836 (E_RNA) where: Base-Base interactions energy: -390.821 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.160 local terms energy: -157.889972 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -521.875971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.875971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.875971 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.415 local terms energy: -137.639316 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -519.930580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.930580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.930580 (E_RNA) where: Base-Base interactions energy: -362.095 where: short stacking energy: -137.973 Base-Backbone interact. energy: 0.058 local terms energy: -157.893494 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -451.708407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.708407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.708407 (E_RNA) where: Base-Base interactions energy: -322.827 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.141 local terms energy: -128.740175 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -34.477 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -497.461691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.461691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.461691 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.172 local terms energy: -130.546528 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -46.414 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -286.462409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.462409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.462409 (E_RNA) where: Base-Base interactions energy: -178.893 where: short stacking energy: -72.232 Base-Backbone interact. energy: -0.472 local terms energy: -107.096898 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -139.636455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.636455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.636455 (E_RNA) where: Base-Base interactions energy: -50.507 where: short stacking energy: -24.686 Base-Backbone interact. energy: -1.044 local terms energy: -88.084937 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -549.752655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.752655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.752655 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.147 local terms energy: -158.721097 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.790 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -553.764977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.764977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.764977 (E_RNA) where: Base-Base interactions energy: -389.972 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.002 local terms energy: -163.790461 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -530.612927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.612927 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.011 local terms energy: -152.890180 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -533.275144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.275144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.275144 (E_RNA) where: Base-Base interactions energy: -373.032 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.122 local terms energy: -160.157553 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -523.861887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.861887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.861887 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.003 local terms energy: -151.935469 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -520.384595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.384595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.384595 (E_RNA) where: Base-Base interactions energy: -371.651 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.036 local terms energy: -150.399529 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.809 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: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -486.921183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.921183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921183 (E_RNA) where: Base-Base interactions energy: -353.782 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.075 local terms energy: -133.063322 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -497.523362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.523362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523362 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.056 local terms energy: -128.100040 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -43.636 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -270.597320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.597320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.597320 (E_RNA) where: Base-Base interactions energy: -172.508 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.397 local terms energy: -97.691822 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -127.421360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.421360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.421360 (E_RNA) where: Base-Base interactions energy: -51.063 where: short stacking energy: -35.530 Base-Backbone interact. energy: -0.423 local terms energy: -75.935359 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -560.764928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.764928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764928 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.008 local terms energy: -164.568489 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -557.675526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.675526 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.238 local terms energy: -167.965395 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -541.465442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.465442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.465442 (E_RNA) where: Base-Base interactions energy: -380.464 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.013 local terms energy: -162.565156 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -541.777331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.777331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777331 (E_RNA) where: Base-Base interactions energy: -374.193 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.010 local terms energy: -167.574061 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -521.327165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.327165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.327165 (E_RNA) where: Base-Base interactions energy: -377.495 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.071 local terms energy: -144.408772 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -507.510746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510746 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.066 local terms energy: -148.968544 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -516.728492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.728492 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -141.381 Base-Backbone interact. energy: -0.014 local terms energy: -148.181044 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.701 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: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -504.029479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.029479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.029479 (E_RNA) where: Base-Base interactions energy: -366.111 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.656 local terms energy: -137.261821 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -43.842 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -266.508886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.508886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.508886 (E_RNA) where: Base-Base interactions energy: -175.477 where: short stacking energy: -71.624 Base-Backbone interact. energy: 0.041 local terms energy: -91.072399 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -13.083 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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -122.211014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.211014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.211014 (E_RNA) where: Base-Base interactions energy: -38.087 where: short stacking energy: -34.478 Base-Backbone interact. energy: -0.156 local terms energy: -83.967894 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -553.482404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.482404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482404 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -153.652 Base-Backbone interact. energy: 0.203 local terms energy: -169.605336 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -26.673 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -544.640566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.640566 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -148.098 Base-Backbone interact. energy: 1.209 local terms energy: -160.691160 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -544.687928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.687928 (E_RNA) where: Base-Base interactions energy: -386.791 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.008 local terms energy: -157.889598 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -23.753 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: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -534.355178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.355178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.355178 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.140 local terms energy: -152.896712 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -531.046524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.046524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.046524 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.588 local terms energy: -153.857939 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -24.318 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -528.555184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.555184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555184 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -145.162 Base-Backbone interact. energy: 2.875 local terms energy: -150.508082 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -488.626512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.626512 (E_RNA) where: Base-Base interactions energy: -356.448 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.004 local terms energy: -132.175287 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -44.616 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -506.849694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.849694 (E_RNA) where: Base-Base interactions energy: -354.744 where: short stacking energy: -138.263 Base-Backbone interact. energy: -0.011 local terms energy: -152.095140 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.903 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -284.488925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.488925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.488925 (E_RNA) where: Base-Base interactions energy: -185.822 where: short stacking energy: -68.597 Base-Backbone interact. energy: 0.334 local terms energy: -99.000947 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -14.690 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -115.563626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.563626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.563626 (E_RNA) where: Base-Base interactions energy: -38.427 where: short stacking energy: -26.298 Base-Backbone interact. energy: -1.125 local terms energy: -76.011506 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: 7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -557.978129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.978129 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.028 local terms energy: -163.136510 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -51.800 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -552.120423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.120423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.120423 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.001 local terms energy: -162.035515 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.073 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -543.976903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.976903 (E_RNA) where: Base-Base interactions energy: -381.092 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.214 local terms energy: -162.670067 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.405 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: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -521.872620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872620 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.124 local terms energy: -140.997789 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -520.805378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.805378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.805378 (E_RNA) where: Base-Base interactions energy: -377.975 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.586 local terms energy: -142.244345 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -45.160 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -505.694627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.694627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.694627 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -145.729 Base-Backbone interact. energy: -0.034 local terms energy: -134.389009 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -485.979385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979385 (E_RNA) where: Base-Base interactions energy: -335.650 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.007 local terms energy: -150.321832 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -500.543646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.543646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543646 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -144.707 Base-Backbone interact. energy: -0.020 local terms energy: -142.066598 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -315.643977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.643977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.643977 (E_RNA) where: Base-Base interactions energy: -206.515 where: short stacking energy: -79.246 Base-Backbone interact. energy: 2.854 local terms energy: -111.983815 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -132.645006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.645006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.645006 (E_RNA) where: Base-Base interactions energy: -59.027 where: short stacking energy: -46.457 Base-Backbone interact. energy: 0.276 local terms energy: -74.880365 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: 4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -555.791137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.791137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.791137 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.232 local terms energy: -161.733309 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.312 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -550.668232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.668232 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.042 local terms energy: -160.553272 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.789 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -542.847478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847478 (E_RNA) where: Base-Base interactions energy: -387.697 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.020 local terms energy: -155.130802 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -530.407778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.407778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.407778 (E_RNA) where: Base-Base interactions energy: -380.902 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.197 local terms energy: -149.545728 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -510.225387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.225387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.225387 (E_RNA) where: Base-Base interactions energy: -353.429 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.023 local terms energy: -157.023675 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -529.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989493 (E_RNA) where: Base-Base interactions energy: -381.066 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.216 local terms energy: -148.708006 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.731 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: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -516.906324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.906324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.906324 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.248 local terms energy: -133.985439 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -22.720 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -486.669953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.669953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.669953 (E_RNA) where: Base-Base interactions energy: -347.563 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.012 local terms energy: -139.094298 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.220 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -126.781269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.781269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.781269 (E_RNA) where: Base-Base interactions energy: -45.473 where: short stacking energy: -31.575 Base-Backbone interact. energy: 0.441 local terms energy: -81.748953 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: 5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -305.918762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.918762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.918762 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -73.328 Base-Backbone interact. energy: -1.298 local terms energy: -108.838312 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -555.527645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.527645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.527645 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.960 local terms energy: -156.114517 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -546.877959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.877959 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.001 local terms energy: -146.574177 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -536.443327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443327 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.004 local terms energy: -142.977228 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -528.925321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.925321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.925321 (E_RNA) where: Base-Base interactions energy: -368.944 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.417 local terms energy: -159.626581 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -518.601170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.601170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601170 (E_RNA) where: Base-Base interactions energy: -369.439 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.034 local terms energy: -149.128687 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -520.619557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.619557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.619557 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.007 local terms energy: -146.872825 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -506.420795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.420795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.420795 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -133.670 Base-Backbone interact. energy: -0.085 local terms energy: -145.709008 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -491.926280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.926280 (E_RNA) where: Base-Base interactions energy: -352.227 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.006 local terms energy: -139.693151 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -149.063298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.063298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.063298 (E_RNA) where: Base-Base interactions energy: -68.637 where: short stacking energy: -35.195 Base-Backbone interact. energy: -1.293 local terms energy: -79.133196 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: 4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -257.781771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.781771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.781771 (E_RNA) where: Base-Base interactions energy: -167.536 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.349 local terms energy: -89.896858 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -563.936800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936800 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.002 local terms energy: -168.383490 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -555.155162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155162 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.008 local terms energy: -163.268966 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -543.944488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.944488 (E_RNA) where: Base-Base interactions energy: -383.170 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.004 local terms energy: -162.045797 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -515.595680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.595680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.595680 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -147.313 Base-Backbone interact. energy: 0.000 local terms energy: -145.725454 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -528.203655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.203655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.203655 (E_RNA) where: Base-Base interactions energy: -380.429 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.005 local terms energy: -147.982762 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -511.844516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.844516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.844516 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.252 local terms energy: -136.544454 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -498.521481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.521481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521481 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.252 local terms energy: -126.264370 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -514.762465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.762465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.762465 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -142.017 Base-Backbone interact. energy: 0.976 local terms energy: -153.129850 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -286.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.807159 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -77.824 Base-Backbone interact. energy: 1.563 local terms energy: -97.196543 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -115.686849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.686849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.686849 (E_RNA) where: Base-Base interactions energy: -43.283 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.630 local terms energy: -71.773526 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: 5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -547.897120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.897120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897120 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.021 local terms energy: -155.938471 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -548.004401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.004401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.004401 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.124 local terms energy: -155.174042 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -544.760840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760840 (E_RNA) where: Base-Base interactions energy: -386.358 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.003 local terms energy: -158.400405 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -519.271937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.271937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.271937 (E_RNA) where: Base-Base interactions energy: -376.841 where: short stacking energy: -146.389 Base-Backbone interact. energy: -0.004 local terms energy: -145.790021 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -527.089956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.089956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089956 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.003 local terms energy: -145.803519 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.772 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -518.477359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.477359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.477359 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.058 local terms energy: -152.646573 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -487.011671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.011671 (E_RNA) where: Base-Base interactions energy: -350.171 where: short stacking energy: -129.310 Base-Backbone interact. energy: -0.012 local terms energy: -136.828801 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -507.300201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.300201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.300201 (E_RNA) where: Base-Base interactions energy: -363.146 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.347 local terms energy: -143.806956 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -360.105668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.105668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.105668 (E_RNA) where: Base-Base interactions energy: -250.959 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.968 local terms energy: -108.178327 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -32.033 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -133.426924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.426924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.426924 (E_RNA) where: Base-Base interactions energy: -53.546 where: short stacking energy: -51.629 Base-Backbone interact. energy: 1.620 local terms energy: -82.098871 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -558.239738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.239738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.239738 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.001 local terms energy: -149.617809 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.153 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -549.036300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036300 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.621 local terms energy: -157.813047 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -542.118909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118909 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.001 local terms energy: -154.591362 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -542.231763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231763 (E_RNA) where: Base-Base interactions energy: -388.876 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.004 local terms energy: -153.352124 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.405 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -526.863801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.863801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.863801 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.001 local terms energy: -144.708596 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.966 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -524.384415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.384415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.384415 (E_RNA) where: Base-Base interactions energy: -381.205 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.008 local terms energy: -143.518345 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -514.559201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.559201 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.002 local terms energy: -142.755624 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -45.103 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -499.500729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.500729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.500729 (E_RNA) where: Base-Base interactions energy: -354.879 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.312 local terms energy: -144.576436 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -296.112042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.112042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.112042 (E_RNA) where: Base-Base interactions energy: -197.792 where: short stacking energy: -81.837 Base-Backbone interact. energy: -1.988 local terms energy: -96.332549 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -119.499638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.499638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.499638 (E_RNA) where: Base-Base interactions energy: -41.204 where: short stacking energy: -34.923 Base-Backbone interact. energy: -0.048 local terms energy: -78.247228 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: 5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -561.479059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.479059 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.001 local terms energy: -162.258822 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.096 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -547.070873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070873 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.122 local terms energy: -156.540981 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -539.954439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.954439 (E_RNA) where: Base-Base interactions energy: -381.905 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.001 local terms energy: -158.146159 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -26.418 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: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -539.452342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.452342 (E_RNA) where: Base-Base interactions energy: -386.098 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.005 local terms energy: -153.348972 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -521.374280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374280 (E_RNA) where: Base-Base interactions energy: -371.599 where: short stacking energy: -136.766 Base-Backbone interact. energy: -1.253 local terms energy: -148.522213 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -18.649 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -517.746264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.746264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.746264 (E_RNA) where: Base-Base interactions energy: -368.719 where: short stacking energy: -146.602 Base-Backbone interact. energy: -0.648 local terms energy: -148.379952 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.144 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: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -514.580845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.580845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.580845 (E_RNA) where: Base-Base interactions energy: -363.605 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.001 local terms energy: -150.975034 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -499.565786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.565786 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.001 local terms energy: -134.468625 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -325.882686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.882686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.882686 (E_RNA) where: Base-Base interactions energy: -223.164 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.257 local terms energy: -102.462300 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -130.005625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.005625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.005625 (E_RNA) where: Base-Base interactions energy: -36.757 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.778 local terms energy: -92.470307 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -563.678048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678048 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.000 local terms energy: -161.931880 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -561.074122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074122 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.001 local terms energy: -166.920560 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -548.291768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.291768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291768 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.017 local terms energy: -157.436110 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -26.544 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: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -537.143995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.143995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.143995 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.000 local terms energy: -152.143552 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -47.427 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -527.353549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353549 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.007 local terms energy: -147.098393 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.703 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -522.741535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.741535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741535 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.001 local terms energy: -134.695489 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -506.470885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.470885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.470885 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -144.788 Base-Backbone interact. energy: -0.002 local terms energy: -143.037880 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -508.176226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176226 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.009 local terms energy: -148.069143 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -291.620457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.620457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.620457 (E_RNA) where: Base-Base interactions energy: -187.080 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.171 local terms energy: -104.369244 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -125.351732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.351732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.351732 (E_RNA) where: Base-Base interactions energy: -47.603 where: short stacking energy: -33.756 Base-Backbone interact. energy: -0.522 local terms energy: -77.406389 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -555.299748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299748 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -147.487 Base-Backbone interact. energy: 0.180 local terms energy: -169.060110 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -27.944 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -563.259850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.259850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259850 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.007 local terms energy: -166.700874 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -532.413539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.413539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.413539 (E_RNA) where: Base-Base interactions energy: -368.977 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.001 local terms energy: -164.366356 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -529.305943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.305943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.305943 (E_RNA) where: Base-Base interactions energy: -379.275 where: short stacking energy: -150.046 Base-Backbone interact. energy: -0.004 local terms energy: -150.026498 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -48.973 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -519.152249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.152249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.152249 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.003 local terms energy: -140.589702 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -513.826379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.826379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826379 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.001 local terms energy: -142.872967 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -44.684 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -491.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375776 (E_RNA) where: Base-Base interactions energy: -349.421 where: short stacking energy: -139.274 Base-Backbone interact. energy: 1.297 local terms energy: -143.252067 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -496.822924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.822924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.822924 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.126 local terms energy: -132.379771 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -17.424 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -297.351608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.351608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.351608 (E_RNA) where: Base-Base interactions energy: -182.612 where: short stacking energy: -85.283 Base-Backbone interact. energy: 0.391 local terms energy: -115.129751 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -22.657 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -119.086123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.086123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.086123 (E_RNA) where: Base-Base interactions energy: -40.867 where: short stacking energy: -38.504 Base-Backbone interact. energy: 0.775 local terms energy: -78.994902 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: 2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -563.905597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.905597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.905597 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.000 local terms energy: -171.633900 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -552.599925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.599925 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.033 local terms energy: -156.176227 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -547.427894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.427894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427894 (E_RNA) where: Base-Base interactions energy: -391.535 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.545 local terms energy: -155.347883 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.045 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -540.811309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811309 (E_RNA) where: Base-Base interactions energy: -381.705 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.104515 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -536.025005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.025005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.025005 (E_RNA) where: Base-Base interactions energy: -382.881 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.043 local terms energy: -153.101421 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -43.550 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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -524.941075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.941075 (E_RNA) where: Base-Base interactions energy: -376.114 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.006 local terms energy: -148.821094 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.040 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -492.190110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.190110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.190110 (E_RNA) where: Base-Base interactions energy: -356.949 where: short stacking energy: -136.785 Base-Backbone interact. energy: -0.259 local terms energy: -134.982076 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -470.752721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.752721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.752721 (E_RNA) where: Base-Base interactions energy: -341.690 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.002 local terms energy: -129.060857 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -38.625 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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -331.734230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.734230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.734230 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -94.039 Base-Backbone interact. energy: -0.155 local terms energy: -117.879871 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -26.073 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -121.395649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.395649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.395649 (E_RNA) where: Base-Base interactions energy: -44.764 where: short stacking energy: -28.884 Base-Backbone interact. energy: 1.431 local terms energy: -78.062275 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: 1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -559.063225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063225 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.002 local terms energy: -158.344473 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -557.798514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.798514 (E_RNA) where: Base-Base interactions energy: -396.641 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.048 local terms energy: -161.815431 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -545.015620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.015620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.015620 (E_RNA) where: Base-Base interactions energy: -379.459 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.001 local terms energy: -165.555143 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -529.850066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.850066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.850066 (E_RNA) where: Base-Base interactions energy: -377.673 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.003 local terms energy: -152.173613 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -26.105 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -529.965218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.965218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.965218 (E_RNA) where: Base-Base interactions energy: -374.862 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.004 local terms energy: -155.199793 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -26.610 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: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -505.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.187614 (E_RNA) where: Base-Base interactions energy: -362.517 where: short stacking energy: -141.399 Base-Backbone interact. energy: -0.761 local terms energy: -141.909035 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -46.282 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -516.275993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.275993 (E_RNA) where: Base-Base interactions energy: -367.823 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.296 local terms energy: -148.783821 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -479.242414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.242414 (E_RNA) where: Base-Base interactions energy: -348.836 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.006 local terms energy: -130.400183 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -308.002464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.002464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.002464 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.164 local terms energy: -109.096089 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -130.880080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.880080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.880080 (E_RNA) where: Base-Base interactions energy: -44.645 where: short stacking energy: -29.784 Base-Backbone interact. energy: -0.621 local terms energy: -87.069295 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: 4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -558.322526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.322526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322526 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -156.331 Base-Backbone interact. energy: 1.415 local terms energy: -161.026686 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -549.157686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157686 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.004 local terms energy: -158.175882 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -539.993382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.993382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.993382 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.004 local terms energy: -157.850599 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -535.739202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.739202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739202 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.157 local terms energy: -154.419621 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.761 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -541.543054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543054 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.002 local terms energy: -162.541528 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.798 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -522.301388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.301388 (E_RNA) where: Base-Base interactions energy: -372.669 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.127 local terms energy: -149.565488 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -514.621899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.621899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.621899 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.004 local terms energy: -137.122345 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -460.103891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.103891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.103891 (E_RNA) where: Base-Base interactions energy: -345.275 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.115 local terms energy: -116.517673 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -40.115 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -308.341610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.341610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.341610 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.830 local terms energy: -98.004324 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -26.018 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -135.330287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.330287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.330287 (E_RNA) where: Base-Base interactions energy: -50.144 where: short stacking energy: -36.344 Base-Backbone interact. energy: 2.454 local terms energy: -87.640030 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -563.240976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240976 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.004 local terms energy: -167.051824 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -547.347702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.347702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.347702 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.007 local terms energy: -161.418588 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -537.903661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.903661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.903661 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.279 local terms energy: -159.491544 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.476 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -535.288788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.288788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.288788 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.018 local terms energy: -153.503359 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -529.854493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.854493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.854493 (E_RNA) where: Base-Base interactions energy: -368.272 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.050 local terms energy: -161.533028 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -528.153550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.153550 (E_RNA) where: Base-Base interactions energy: -372.493 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.048 local terms energy: -155.612335 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -504.054210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.054210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.054210 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.030 local terms energy: -138.634080 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -498.923650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923650 (E_RNA) where: Base-Base interactions energy: -362.033 where: short stacking energy: -143.676 Base-Backbone interact. energy: 1.031 local terms energy: -137.921579 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -42.784 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -310.597342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.597342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.597342 (E_RNA) where: Base-Base interactions energy: -201.814 where: short stacking energy: -84.982 Base-Backbone interact. energy: -0.188 local terms energy: -108.632389 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -22.785 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: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -119.961266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.961266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.961266 (E_RNA) where: Base-Base interactions energy: -40.966 where: short stacking energy: -38.570 Base-Backbone interact. energy: -0.170 local terms energy: -79.044452 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -559.400455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.400455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.400455 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.164 local terms energy: -159.651049 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -547.929380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929380 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.241 local terms energy: -155.977195 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.081 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -525.429161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.429161 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.118 local terms energy: -150.353456 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -517.282823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.282823 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.005 local terms energy: -148.168988 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -536.487912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.487912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487912 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.001 local terms energy: -153.026318 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -524.273775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.273775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.273775 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.001 local terms energy: -152.663277 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -17.151 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: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -485.293806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.293806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.293806 (E_RNA) where: Base-Base interactions energy: -350.043 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.231 local terms energy: -135.284044 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -478.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.979765 (E_RNA) where: Base-Base interactions energy: -324.712 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.106 local terms energy: -154.317731 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -300.046803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.046803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.046803 (E_RNA) where: Base-Base interactions energy: -194.280 where: short stacking energy: -87.877 Base-Backbone interact. energy: -0.648 local terms energy: -105.118214 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -131.449325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.449325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.449325 (E_RNA) where: Base-Base interactions energy: -51.333 where: short stacking energy: -36.242 Base-Backbone interact. energy: 2.113 local terms energy: -82.228635 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: 2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -550.936071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936071 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.014 local terms energy: -157.939478 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -553.102866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.102866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102866 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.005 local terms energy: -163.779929 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -539.868684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.868684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.868684 (E_RNA) where: Base-Base interactions energy: -388.957 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.025 local terms energy: -151.407938 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -528.730619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.730619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.730619 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.295 local terms energy: -153.760400 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.137 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -518.726198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.726198 (E_RNA) where: Base-Base interactions energy: -371.824 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.007 local terms energy: -146.895505 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -505.671225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.671225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.671225 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.060 local terms energy: -134.533593 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -505.340061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.340061 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.261 local terms energy: -150.059278 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -479.535970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.535970 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.361 local terms energy: -134.281979 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -304.842807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.842807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.842807 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -89.115 Base-Backbone interact. energy: 1.772 local terms energy: -111.423312 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -121.528069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.528069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.528069 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.132 local terms energy: -84.724943 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -559.817046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.817046 (E_RNA) where: Base-Base interactions energy: -398.478 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.250 local terms energy: -161.283097 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -554.963542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.963542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963542 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.135 local terms energy: -167.476372 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -547.047260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.047260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047260 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -147.104 Base-Backbone interact. energy: -1.168 local terms energy: -163.260944 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.610 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: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -541.109850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.109850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109850 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -152.430 Base-Backbone interact. energy: 0.093 local terms energy: -154.046288 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -526.660433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.660433 (E_RNA) where: Base-Base interactions energy: -372.364 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.009 local terms energy: -154.486714 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -529.094264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.094264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.094264 (E_RNA) where: Base-Base interactions energy: -381.141 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.003 local terms energy: -148.495836 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.301 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: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -514.798378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.798378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798378 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.814 local terms energy: -147.153992 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -22.834 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: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -493.706247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.706247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.706247 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.012 local terms energy: -140.395573 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -282.251032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.251032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.251032 (E_RNA) where: Base-Base interactions energy: -173.935 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.166 local terms energy: -108.150727 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -12.897 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -125.376375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.376375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.376375 (E_RNA) where: Base-Base interactions energy: -35.541 where: short stacking energy: -27.934 Base-Backbone interact. energy: 3.598 local terms energy: -93.432685 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: 8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -565.348195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.348195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348195 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.002 local terms energy: -168.204163 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -549.822575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.822575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.822575 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.004 local terms energy: -165.685721 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -536.874096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.874096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.874096 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.002 local terms energy: -150.927706 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.033 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -539.534289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.534289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.534289 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.001 local terms energy: -160.462530 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -521.307304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.307304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.307304 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.008 local terms energy: -150.209795 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -506.387437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.387437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387437 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.010 local terms energy: -139.894081 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -522.477342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.477342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.477342 (E_RNA) where: Base-Base interactions energy: -378.492 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.076 local terms energy: -143.909260 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.147 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -491.615369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.615369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615369 (E_RNA) where: Base-Base interactions energy: -351.135 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.148 local terms energy: -142.193855 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -304.476755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.476755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.476755 (E_RNA) where: Base-Base interactions energy: -198.266 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.943 local terms energy: -105.268050 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -119.438465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.438465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.438465 (E_RNA) where: Base-Base interactions energy: -54.057 where: short stacking energy: -46.542 Base-Backbone interact. energy: 0.761 local terms energy: -66.444302 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: 0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -558.828142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828142 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.002 local terms energy: -163.083686 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -23.493 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: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -556.479492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479492 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.002 local terms energy: -164.580875 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -545.783386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783386 (E_RNA) where: Base-Base interactions energy: -384.791 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.008 local terms energy: -160.984352 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -529.736041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.736041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.736041 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.140 local terms energy: -150.809913 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -508.941678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.941678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.941678 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.029 local terms energy: -150.708281 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -529.725286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.725286 (E_RNA) where: Base-Base interactions energy: -380.851 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.002 local terms energy: -148.872679 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.314 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -501.291008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.291008 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.039 local terms energy: -141.720280 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -492.283386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.283386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.283386 (E_RNA) where: Base-Base interactions energy: -339.086 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.994 local terms energy: -152.204033 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -302.251953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.251953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.251953 (E_RNA) where: Base-Base interactions energy: -200.214 where: short stacking energy: -76.736 Base-Backbone interact. energy: 1.506 local terms energy: -103.544271 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -132.387404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.387404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.387404 (E_RNA) where: Base-Base interactions energy: -48.386 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.609 local terms energy: -83.392286 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: 2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -564.889472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889472 (E_RNA) where: Base-Base interactions energy: -401.328 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.005 local terms energy: -163.799083 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -551.022898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022898 (E_RNA) where: Base-Base interactions energy: -396.510 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.000 local terms energy: -154.512416 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -544.023224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023224 (E_RNA) where: Base-Base interactions energy: -379.791 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.001 local terms energy: -164.231338 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -527.813524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.813524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.813524 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.003 local terms energy: -149.708160 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.796 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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -503.537448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.537448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537448 (E_RNA) where: Base-Base interactions energy: -350.455 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.109 local terms energy: -152.973420 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -511.661488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.661488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661488 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.004 local terms energy: -140.692125 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -490.321439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.321439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321439 (E_RNA) where: Base-Base interactions energy: -349.705 where: short stacking energy: -139.335 Base-Backbone interact. energy: 0.061 local terms energy: -140.677160 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.204 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -498.181505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.181505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181505 (E_RNA) where: Base-Base interactions energy: -359.971 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.001 local terms energy: -139.361765 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -273.907730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.907730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.907730 (E_RNA) where: Base-Base interactions energy: -178.334 where: short stacking energy: -58.661 Base-Backbone interact. energy: -0.271 local terms energy: -95.302253 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -115.385109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.385109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.385109 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -42.604 Base-Backbone interact. energy: -0.441 local terms energy: -69.265988 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -557.399596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399596 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.002 local terms energy: -161.434128 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -553.922479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.922479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.922479 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.047 local terms energy: -161.696107 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -543.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.915126 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.000 local terms energy: -153.927673 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.029 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: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -537.231444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.231444 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.002 local terms energy: -154.277766 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.338 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -529.566148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.566148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.566148 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.022 local terms energy: -153.553366 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -21.057 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -500.279719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.279719 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.309 local terms energy: -146.844841 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -42.694 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: 444 Temperature: 1.200000 Total energy: -520.932850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.932850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.932850 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.074 local terms energy: -154.087411 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.764 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: 3.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -451.040239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.040239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.040239 (E_RNA) where: Base-Base interactions energy: -324.342 where: short stacking energy: -119.583 Base-Backbone interact. energy: 0.197 local terms energy: -127.115984 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -255.883265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.883265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.883265 (E_RNA) where: Base-Base interactions energy: -157.804 where: short stacking energy: -58.157 Base-Backbone interact. energy: 0.235 local terms energy: -99.902328 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -12.723 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -132.898925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.898925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.898925 (E_RNA) where: Base-Base interactions energy: -62.579 where: short stacking energy: -30.269 Base-Backbone interact. energy: 2.318 local terms energy: -72.637540 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: 4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -558.691112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.691112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.691112 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -161.415741 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -558.137693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.137693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137693 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.001 local terms energy: -163.950105 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.624 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: 445 Temperature: 1.000000 Total energy: -542.127033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.127033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.127033 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.645 local terms energy: -148.487799 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -538.472925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.472925 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.062 local terms energy: -155.280417 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -18.951 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: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -518.636422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636422 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.043 local terms energy: -145.652273 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -532.076142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.076142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.076142 (E_RNA) where: Base-Base interactions energy: -380.044 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.002 local terms energy: -152.030328 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.456 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -518.188501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.188501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188501 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.032 local terms energy: -142.283313 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.561 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -429.287142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.287142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.287142 (E_RNA) where: Base-Base interactions energy: -307.137 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.153 local terms energy: -121.998042 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -34.373 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: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -297.801362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.801362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801362 (E_RNA) where: Base-Base interactions energy: -193.899 where: short stacking energy: -77.164 Base-Backbone interact. energy: -0.215 local terms energy: -103.687411 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -137.069678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.069678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.069678 (E_RNA) where: Base-Base interactions energy: -46.322 where: short stacking energy: -45.937 Base-Backbone interact. energy: -0.147 local terms energy: -90.600022 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -557.009423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.009423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009423 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.004 local terms energy: -156.574230 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -552.931646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.931646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931646 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.013 local terms energy: -154.279616 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -536.144785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.144785 (E_RNA) where: Base-Base interactions energy: -390.062 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.004 local terms energy: -146.454584 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -527.137832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137832 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.889 local terms energy: -147.180323 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.271 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: 446 Temperature: 1.100000 Total energy: -524.042827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.042827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.042827 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.633 local terms energy: -144.681435 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -512.786587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.786587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.786587 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.011 local terms energy: -151.553935 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -506.058192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.058192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.058192 (E_RNA) where: Base-Base interactions energy: -367.866 where: short stacking energy: -143.869 Base-Backbone interact. energy: -0.004 local terms energy: -139.766461 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -482.038571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.038571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.038571 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.062 local terms energy: -131.006534 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -310.149940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.149940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.149940 (E_RNA) where: Base-Base interactions energy: -194.432 where: short stacking energy: -85.241 Base-Backbone interact. energy: -0.244 local terms energy: -115.473600 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -128.913960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.913960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.913960 (E_RNA) where: Base-Base interactions energy: -34.946 where: short stacking energy: -19.886 Base-Backbone interact. energy: -0.072 local terms energy: -93.895985 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -560.057665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057665 (E_RNA) where: Base-Base interactions energy: -391.417 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.018 local terms energy: -168.622533 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -545.883272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883272 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.067 local terms energy: -157.802136 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -542.270708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270708 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.001 local terms energy: -163.833363 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.375 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -535.235605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.235605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.235605 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.008 local terms energy: -149.032433 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.218 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: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -525.861725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.861725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.861725 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.001 local terms energy: -153.107242 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -522.738446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.738446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738446 (E_RNA) where: Base-Base interactions energy: -375.358 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.002 local terms energy: -147.378747 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -507.745713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.745713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.745713 (E_RNA) where: Base-Base interactions energy: -372.096 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.004 local terms energy: -137.576752 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -498.346608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.346608 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.007 local terms energy: -143.919444 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -300.371362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.371362 (E_RNA) where: Base-Base interactions energy: -191.834 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.156 local terms energy: -108.381524 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -131.211936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.211936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.211936 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -43.061 Base-Backbone interact. energy: 0.883 local terms energy: -87.296262 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -8.468 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: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -560.899480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.899480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.899480 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.009 local terms energy: -167.441005 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -553.962019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.962019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962019 (E_RNA) where: Base-Base interactions energy: -388.330 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.019 local terms energy: -168.508890 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -534.619547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.619547 (E_RNA) where: Base-Base interactions energy: -385.975 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.001 local terms energy: -148.643658 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.580 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -526.535823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.535823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.535823 (E_RNA) where: Base-Base interactions energy: -373.762 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.149 local terms energy: -153.393803 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -531.056805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.056805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056805 (E_RNA) where: Base-Base interactions energy: -376.390 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.003 local terms energy: -154.664160 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -520.322083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.322083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.322083 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.268 local terms energy: -141.709080 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -480.936420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.936420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.936420 (E_RNA) where: Base-Base interactions energy: -341.335 where: short stacking energy: -129.501 Base-Backbone interact. energy: 0.304 local terms energy: -139.906253 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -514.039698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.039698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039698 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.000 local terms energy: -140.470940 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -312.732042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.732042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.732042 (E_RNA) where: Base-Base interactions energy: -200.822 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.029 local terms energy: -111.880983 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -151.147224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.147224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.147224 (E_RNA) where: Base-Base interactions energy: -62.358 where: short stacking energy: -47.675 Base-Backbone interact. energy: -0.896 local terms energy: -87.892988 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -560.629878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.629878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629878 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.036 local terms energy: -163.688853 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.584 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -549.627449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627449 (E_RNA) where: Base-Base interactions energy: -390.728 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.239 local terms energy: -158.659985 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.577 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -541.370935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.370935 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.003 local terms energy: -162.376467 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.306 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: 449 Temperature: 1.050000 Total energy: -540.085762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.085762 (E_RNA) where: Base-Base interactions energy: -387.703 where: short stacking energy: -148.985 Base-Backbone interact. energy: 0.846 local terms energy: -153.258318 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -531.468075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468075 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.253 local terms energy: -149.406240 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -505.152210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.152210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.152210 (E_RNA) where: Base-Base interactions energy: -356.166 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.021 local terms energy: -148.964733 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.701 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -509.204473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.204473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.204473 (E_RNA) where: Base-Base interactions energy: -360.808 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.590 local terms energy: -148.486243 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -506.291519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291519 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.010 local terms energy: -136.279828 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -340.120281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.120281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.120281 (E_RNA) where: Base-Base interactions energy: -228.850 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.212 local terms energy: -111.057826 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -16.254 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -131.194001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.194001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.194001 (E_RNA) where: Base-Base interactions energy: -42.002 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.927 local terms energy: -88.265177 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: 4.351 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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -557.505908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.505908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505908 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.000 local terms energy: -169.608474 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -25.777 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -553.315368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315368 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.000 local terms energy: -169.664692 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -538.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466939 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.004 local terms energy: -160.236715 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -535.647722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647722 (E_RNA) where: Base-Base interactions energy: -377.413 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.042 local terms energy: -158.192652 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -526.869015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.869015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.869015 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.003 local terms energy: -148.602229 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -513.444185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.444185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.444185 (E_RNA) where: Base-Base interactions energy: -375.906 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.234 local terms energy: -137.342084 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -518.699373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.699373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.699373 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.152 local terms energy: -147.192910 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -506.496667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.496667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.496667 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.349 local terms energy: -137.639040 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -350.349957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349957 (E_RNA) where: Base-Base interactions energy: -238.170 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.160 local terms energy: -112.020056 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -27.750 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: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -128.066751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.066751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.066751 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -44.063 Base-Backbone interact. energy: 1.365 local terms energy: -79.824580 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: 0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -564.496684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.496684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496684 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.000 local terms energy: -167.251470 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -551.857661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.857661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.857661 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.001 local terms energy: -158.119833 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.890 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -543.016598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.016598 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.002 local terms energy: -149.378519 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.220 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -538.814443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.814443 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.002 local terms energy: -153.984577 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.464 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -523.354905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.354905 (E_RNA) where: Base-Base interactions energy: -374.763 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.057 local terms energy: -148.535405 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -496.679562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.679562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.679562 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -143.362 Base-Backbone interact. energy: 0.868 local terms energy: -136.247390 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -504.601672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.601672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.601672 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.018 local terms energy: -139.004477 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -510.938124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938124 (E_RNA) where: Base-Base interactions energy: -364.199 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.281 local terms energy: -146.650866 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.865 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: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -307.490156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.490156 (E_RNA) where: Base-Base interactions energy: -213.881 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.616 local terms energy: -92.992604 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -22.311 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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -125.654876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.654876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.654876 (E_RNA) where: Base-Base interactions energy: -39.753 where: short stacking energy: -34.261 Base-Backbone interact. energy: -0.483 local terms energy: -85.418926 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -560.514235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.514235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514235 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.203 local terms energy: -164.165098 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -30.996 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -559.694640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.694640 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.014 local terms energy: -162.484875 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -543.479176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.479176 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.006 local terms energy: -150.463877 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -547.113300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.113300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113300 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.010 local terms energy: -156.385401 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -523.237257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.237257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.237257 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -143.191 Base-Backbone interact. energy: 0.424 local terms energy: -148.594686 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -25.249 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: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -507.669111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.669111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669111 (E_RNA) where: Base-Base interactions energy: -370.026 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.297 local terms energy: -139.650490 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -498.502818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.502818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.502818 (E_RNA) where: Base-Base interactions energy: -351.565 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.041 local terms energy: -149.126363 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -491.527037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.527037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527037 (E_RNA) where: Base-Base interactions energy: -346.607 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.014 local terms energy: -144.905717 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -337.847270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.847270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.847270 (E_RNA) where: Base-Base interactions energy: -236.066 where: short stacking energy: -87.410 Base-Backbone interact. energy: -0.405 local terms energy: -101.377058 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -21.622 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -124.206664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.206664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.206664 (E_RNA) where: Base-Base interactions energy: -42.178 where: short stacking energy: -20.528 Base-Backbone interact. energy: -0.830 local terms energy: -81.198447 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -15.627 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -553.663245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.663245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663245 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.002 local terms energy: -161.350792 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -546.852554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.852554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.852554 (E_RNA) where: Base-Base interactions energy: -377.603 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.575 local terms energy: -169.121333 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -26.701 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: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -546.270773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.270773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270773 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.239 local terms energy: -149.376394 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -531.986018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.986018 (E_RNA) where: Base-Base interactions energy: -373.984 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.009 local terms energy: -159.188673 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -518.481663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.481663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.481663 (E_RNA) where: Base-Base interactions energy: -380.894 where: short stacking energy: -146.688 Base-Backbone interact. energy: 0.088 local terms energy: -139.504152 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -516.901148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.901148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.901148 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.002 local terms energy: -134.441254 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -505.827363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.827363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.827363 (E_RNA) where: Base-Base interactions energy: -359.117 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.080 local terms energy: -147.279268 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -478.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.696664 (E_RNA) where: Base-Base interactions energy: -351.655 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.104 local terms energy: -127.458317 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -305.862712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.862712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.862712 (E_RNA) where: Base-Base interactions energy: -199.476 where: short stacking energy: -76.623 Base-Backbone interact. energy: -1.259 local terms energy: -105.127248 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -137.084546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.084546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.084546 (E_RNA) where: Base-Base interactions energy: -54.892 where: short stacking energy: -39.024 Base-Backbone interact. energy: 1.391 local terms energy: -83.583182 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: 0.311 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -556.498035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498035 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.002 local terms energy: -158.106820 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.304 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: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -557.775263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775263 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.003 local terms energy: -160.972264 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -542.156140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.156140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156140 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.001 local terms energy: -152.972595 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.811 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -534.058776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.058776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.058776 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.004 local terms energy: -154.365305 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.624 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: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -537.769592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.769592 (E_RNA) where: Base-Base interactions energy: -387.183 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.002 local terms energy: -150.584818 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.209 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -522.819708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.819708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.819708 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.052 local terms energy: -152.270844 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -512.422639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.422639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.422639 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.080 local terms energy: -149.195674 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.011 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: 3.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -488.384528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.384528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.384528 (E_RNA) where: Base-Base interactions energy: -355.173 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.012 local terms energy: -136.911705 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -143.704438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.704438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.704438 (E_RNA) where: Base-Base interactions energy: -47.374 where: short stacking energy: -45.594 Base-Backbone interact. energy: -0.381 local terms energy: -96.636716 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -315.150170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.150170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.150170 (E_RNA) where: Base-Base interactions energy: -206.602 where: short stacking energy: -87.777 Base-Backbone interact. energy: -0.430 local terms energy: -108.118709 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -20.367 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -566.754854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.754854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.754854 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.043 local terms energy: -168.156830 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.827 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: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -556.146626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.146626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.146626 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.049 local terms energy: -160.215981 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -549.487281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.487281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.487281 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.127 local terms energy: -165.167235 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -532.280464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.280464 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.003 local terms energy: -148.943796 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -522.494548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.494548 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -142.297 Base-Backbone interact. energy: -0.006 local terms energy: -145.155910 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -521.824983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.824983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.824983 (E_RNA) where: Base-Base interactions energy: -386.370 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.017 local terms energy: -136.471056 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -496.575404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.575404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.575404 (E_RNA) where: Base-Base interactions energy: -356.148 where: short stacking energy: -137.424 Base-Backbone interact. energy: -0.016 local terms energy: -143.659693 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -18.003 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: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -496.721673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.721673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.721673 (E_RNA) where: Base-Base interactions energy: -362.739 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.057 local terms energy: -134.920023 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -126.736455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.736455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.736455 (E_RNA) where: Base-Base interactions energy: -49.301 where: short stacking energy: -41.633 Base-Backbone interact. energy: 0.330 local terms energy: -77.764803 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -309.434323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.434323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.434323 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -87.639 Base-Backbone interact. energy: -0.499 local terms energy: -87.787347 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -11.260 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: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -557.695349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695349 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.032 local terms energy: -158.057476 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -549.024785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.024785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024785 (E_RNA) where: Base-Base interactions energy: -387.988 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.002 local terms energy: -161.343365 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -531.019861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019861 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.011 local terms energy: -149.139995 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -526.443574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.443574 (E_RNA) where: Base-Base interactions energy: -384.683 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.011 local terms energy: -141.749032 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -537.945856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.945856 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.017 local terms energy: -156.841276 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -500.500625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.500625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.500625 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.001 local terms energy: -136.194888 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -43.492 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -499.622589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.622589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.622589 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.048 local terms energy: -139.541323 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -484.685754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.685754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.685754 (E_RNA) where: Base-Base interactions energy: -352.209 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.015 local terms energy: -132.554401 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -383.825905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.825905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.825905 (E_RNA) where: Base-Base interactions energy: -269.902 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.541 local terms energy: -113.382839 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -26.671 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: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -125.030105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.030105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.030105 (E_RNA) where: Base-Base interactions energy: -43.835 where: short stacking energy: -41.974 Base-Backbone interact. energy: -0.465 local terms energy: -80.729332 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -1.762 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -556.298560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.298560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298560 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.001 local terms energy: -152.651168 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.019 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -552.187675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.187675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187675 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.000 local terms energy: -166.159923 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.986 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: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -550.480344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480344 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.570 local terms energy: -158.324444 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.341 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: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -532.083269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.083269 (E_RNA) where: Base-Base interactions energy: -373.854 where: short stacking energy: -142.824 Base-Backbone interact. energy: 0.398 local terms energy: -160.464260 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -524.577754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577754 (E_RNA) where: Base-Base interactions energy: -383.414 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.002 local terms energy: -141.160978 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.411 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: 457 Temperature: 1.150000 Total energy: -531.633345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.633345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.633345 (E_RNA) where: Base-Base interactions energy: -379.181 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.014 local terms energy: -152.522523 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.220 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: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -507.934998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.934998 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -136.825 Base-Backbone interact. energy: -0.164 local terms energy: -150.419750 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -497.188828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.188828 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.108 local terms energy: -136.516528 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -404.698853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.698853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.698853 (E_RNA) where: Base-Base interactions energy: -289.448 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.143 local terms energy: -115.336768 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -130.203039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.203039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.203039 (E_RNA) where: Base-Base interactions energy: -50.046 where: short stacking energy: -29.791 Base-Backbone interact. energy: 0.383 local terms energy: -80.540403 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: 1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -559.201603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.201603 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.000 local terms energy: -158.994322 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.882 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -556.624427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624427 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.263 local terms energy: -160.232388 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -545.621452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.621452 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.023 local terms energy: -148.077721 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -531.540319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.540319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.540319 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.126 local terms energy: -156.936397 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.238 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: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -524.171910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.171910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.171910 (E_RNA) where: Base-Base interactions energy: -372.671 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.001 local terms energy: -151.573759 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.806 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: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -509.629423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629423 (E_RNA) where: Base-Base interactions energy: -370.829 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.006 local terms energy: -138.794480 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -513.739250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.739250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.739250 (E_RNA) where: Base-Base interactions energy: -373.705 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.204 local terms energy: -139.829575 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -490.579396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.579396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579396 (E_RNA) where: Base-Base interactions energy: -361.782 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.019 local terms energy: -128.778301 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -461.060478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.060478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.060478 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.114 local terms energy: -132.584785 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -129.475302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.475302 (E_RNA) where: Base-Base interactions energy: -52.136 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.507 local terms energy: -76.832859 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: 2.390 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: 459 Temperature: 0.900000 Total energy: -557.278434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.278434 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.010 local terms energy: -166.001566 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.525 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: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -553.804313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804313 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.001 local terms energy: -159.335500 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.181 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -539.912321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912321 (E_RNA) where: Base-Base interactions energy: -378.887 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.123 local terms energy: -160.902819 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.165 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: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -538.523998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.523998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.523998 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.007 local terms energy: -151.426770 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -523.646791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.646791 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.243 local terms energy: -158.741131 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -514.488050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.488050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.488050 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.212 local terms energy: -134.549333 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -27.544 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: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -496.731945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.731945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.731945 (E_RNA) where: Base-Base interactions energy: -354.295 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.008 local terms energy: -143.028077 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -509.014807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.014807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014807 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.016 local terms energy: -143.777563 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -487.575791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.575791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.575791 (E_RNA) where: Base-Base interactions energy: -350.178 where: short stacking energy: -127.985 Base-Backbone interact. energy: -0.061 local terms energy: -138.082627 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.733 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: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -133.405144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.405144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.405144 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -33.376 Base-Backbone interact. energy: 0.762 local terms energy: -94.172509 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -557.567344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567344 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.000 local terms energy: -160.479777 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -554.024392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024392 (E_RNA) where: Base-Base interactions energy: -390.324 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.024 local terms energy: -163.676410 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -545.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612963 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.075 local terms energy: -158.431937 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -540.282003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282003 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.027 local terms energy: -154.445036 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -535.721453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.721453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.721453 (E_RNA) where: Base-Base interactions energy: -384.041 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.054 local terms energy: -152.280677 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -518.619430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.619430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.619430 (E_RNA) where: Base-Base interactions energy: -362.128 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.002 local terms energy: -156.489767 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.337 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -512.554909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.554909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554909 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -142.792 Base-Backbone interact. energy: -0.001 local terms energy: -145.420267 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.395 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -497.833246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.833246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833246 (E_RNA) where: Base-Base interactions energy: -353.493 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.000 local terms energy: -144.339427 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.253 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -481.242483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.242483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.242483 (E_RNA) where: Base-Base interactions energy: -353.209 where: short stacking energy: -133.397 Base-Backbone interact. energy: 0.684 local terms energy: -128.890899 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -135.973893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.973893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.973893 (E_RNA) where: Base-Base interactions energy: -47.870 where: short stacking energy: -44.447 Base-Backbone interact. energy: 0.059 local terms energy: -88.195027 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -563.019343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.019343 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.159 local terms energy: -165.106646 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.809 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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -549.914650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.914650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.914650 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.000 local terms energy: -159.513933 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -23.487 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -544.220223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.220223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.220223 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.084 local terms energy: -158.031000 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -20.417 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -534.504945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.504945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.504945 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.005 local terms energy: -150.402199 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -522.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866282 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.100 local terms energy: -139.392622 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -45.822 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: 461 Temperature: 1.150000 Total energy: -494.428413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.428413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428413 (E_RNA) where: Base-Base interactions energy: -344.654 where: short stacking energy: -135.776 Base-Backbone interact. energy: -0.330 local terms energy: -149.609355 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -508.620952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.620952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.620952 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.003 local terms energy: -143.494894 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.020 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: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -505.325605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.325605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325605 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.005 local terms energy: -143.999473 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -507.347966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.347966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347966 (E_RNA) where: Base-Base interactions energy: -370.229 where: short stacking energy: -146.088 Base-Backbone interact. energy: -0.004 local terms energy: -137.115060 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -150.519067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.519067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.519067 (E_RNA) where: Base-Base interactions energy: -50.209 where: short stacking energy: -34.263 Base-Backbone interact. energy: 0.496 local terms energy: -100.806513 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -564.193621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.193621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193621 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.041 local terms energy: -161.884968 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -548.259405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.259405 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.011 local terms energy: -160.950417 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -48.336 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -548.090016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.090016 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.008 local terms energy: -144.182132 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -528.364155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.364155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.364155 (E_RNA) where: Base-Base interactions energy: -367.517 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.001 local terms energy: -160.846538 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -524.719923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719923 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.003 local terms energy: -148.523630 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.103 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: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -528.702803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.702803 (E_RNA) where: Base-Base interactions energy: -377.497 where: short stacking energy: -149.021 Base-Backbone interact. energy: 0.154 local terms energy: -151.360203 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -517.642486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.642486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.642486 (E_RNA) where: Base-Base interactions energy: -373.126 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.003 local terms energy: -144.513277 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -504.958573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.958573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.958573 (E_RNA) where: Base-Base interactions energy: -361.961 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.017 local terms energy: -142.980072 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -491.702447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702447 (E_RNA) where: Base-Base interactions energy: -349.100 where: short stacking energy: -140.388 Base-Backbone interact. energy: 0.686 local terms energy: -143.288222 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -121.333941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.333941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.333941 (E_RNA) where: Base-Base interactions energy: -54.347 where: short stacking energy: -29.572 Base-Backbone interact. energy: 0.685 local terms energy: -67.671880 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: 9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -559.771824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.771824 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.298 local terms energy: -168.577582 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.612 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: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -549.358366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358366 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.037 local terms energy: -154.625318 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -16.908 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -546.881234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.881234 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.003 local terms energy: -161.253012 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -526.054620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.054620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.054620 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.031 local terms energy: -144.710150 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -529.315202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.315202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.315202 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.191 local terms energy: -152.611558 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.871 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -521.974564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.974564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.974564 (E_RNA) where: Base-Base interactions energy: -373.810 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.167 local terms energy: -147.997640 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -532.027280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.027280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.027280 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.293 local terms energy: -159.867061 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.983 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -508.625760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.625760 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.069 local terms energy: -129.804543 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.084 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -478.906939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.906939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.906939 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.001 local terms energy: -129.801172 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -43.033 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -137.426015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.426015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.426015 (E_RNA) where: Base-Base interactions energy: -53.551 where: short stacking energy: -49.568 Base-Backbone interact. energy: 1.446 local terms energy: -86.272732 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -558.671956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671956 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.000 local terms energy: -156.753877 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.484 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: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -553.887905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.887905 (E_RNA) where: Base-Base interactions energy: -395.022 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.002 local terms energy: -158.863263 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -531.429936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.429936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429936 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.002 local terms energy: -154.849435 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -526.079733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.079733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079733 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.296 local terms energy: -152.364491 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -43.012 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -530.910482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.910482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910482 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -149.158 Base-Backbone interact. energy: 0.504 local terms energy: -155.686424 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.325 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -524.104658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104658 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.001 local terms energy: -143.183830 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -502.938122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.938122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938122 (E_RNA) where: Base-Base interactions energy: -357.136 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.002 local terms energy: -145.799692 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -498.910950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.910950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910950 (E_RNA) where: Base-Base interactions energy: -360.120 where: short stacking energy: -137.265 Base-Backbone interact. energy: 0.697 local terms energy: -139.487980 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -16.981 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -479.692995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.692995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.692995 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -128.183 Base-Backbone interact. energy: -0.062 local terms energy: -142.752551 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -126.789230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.789230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.789230 (E_RNA) where: Base-Base interactions energy: -52.844 where: short stacking energy: -30.648 Base-Backbone interact. energy: -0.992 local terms energy: -72.953553 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -12.262 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -560.510314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.510314 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.282 local terms energy: -169.954940 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -24.064 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -559.603456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.603456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603456 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -161.005 Base-Backbone interact. energy: 0.314 local terms energy: -160.680533 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -538.743760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743760 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.580 local terms energy: -153.183015 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.816 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -546.447291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.447291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.447291 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.015 local terms energy: -155.758387 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -52.662 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -522.373974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.373974 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.008 local terms energy: -155.262890 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -45.578 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: 465 Temperature: 1.150000 Total energy: -527.245562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.245562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245562 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.000 local terms energy: -144.220920 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -525.282748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.282748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.282748 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.004 local terms energy: -140.667082 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -504.989789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.989789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.989789 (E_RNA) where: Base-Base interactions energy: -367.384 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.061 local terms energy: -137.544617 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -508.397497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.397497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.397497 (E_RNA) where: Base-Base interactions energy: -364.344 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.000 local terms energy: -144.053253 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -131.494890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.494890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.494890 (E_RNA) where: Base-Base interactions energy: -54.212 where: short stacking energy: -28.999 Base-Backbone interact. energy: 0.239 local terms energy: -77.522155 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: 9.123 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -555.686615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.686615 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.002 local terms energy: -161.651514 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -562.669021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669021 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.016 local terms energy: -166.058499 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.769 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -543.091318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.091318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091318 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.222 local terms energy: -158.036473 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -528.293803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.293803 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.132 local terms energy: -136.183359 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.797 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -512.525148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.525148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.525148 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.053 local terms energy: -133.417524 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -513.751312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.751312 (E_RNA) where: Base-Base interactions energy: -366.357 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.117 local terms energy: -147.576998 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -16.535 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: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -504.368047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.368047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.368047 (E_RNA) where: Base-Base interactions energy: -358.700 where: short stacking energy: -136.876 Base-Backbone interact. energy: -0.029 local terms energy: -148.732120 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -501.931609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.931609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.931609 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.008 local terms energy: -139.959975 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -466.729311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.729311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.729311 (E_RNA) where: Base-Base interactions energy: -336.712 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.122 local terms energy: -131.327442 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -148.064638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.064638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.064638 (E_RNA) where: Base-Base interactions energy: -71.755 where: short stacking energy: -50.431 Base-Backbone interact. energy: -0.642 local terms energy: -75.667210 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -554.815487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.815487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815487 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.588 local terms energy: -162.063371 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -552.092012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.092012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092012 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.003 local terms energy: -159.430868 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.633 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -546.150905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.150905 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.338 local terms energy: -155.968283 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.811 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -534.409296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.409296 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.006 local terms energy: -159.170443 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -520.798367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.798367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.798367 (E_RNA) where: Base-Base interactions energy: -370.607 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.010 local terms energy: -150.181393 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -16.059 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -510.213181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.213181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.213181 (E_RNA) where: Base-Base interactions energy: -371.172 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.002 local terms energy: -139.038663 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.576 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -502.537406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.537406 (E_RNA) where: Base-Base interactions energy: -366.963 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.005 local terms energy: -138.697755 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -485.930735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.930735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.930735 (E_RNA) where: Base-Base interactions energy: -333.358 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.591 local terms energy: -151.982136 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -441.811739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.811739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.811739 (E_RNA) where: Base-Base interactions energy: -304.688 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.203 local terms energy: -136.920771 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -36.855 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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -141.579133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.579133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.579133 (E_RNA) where: Base-Base interactions energy: -78.701 where: short stacking energy: -41.527 Base-Backbone interact. energy: 0.791 local terms energy: -63.669789 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: 6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -560.973189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.973189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.973189 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.001 local terms energy: -168.081944 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -28.755 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -554.297288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.297288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.297288 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.002 local terms energy: -158.942456 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -549.282282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.282282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.282282 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.003 local terms energy: -147.164421 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -537.147841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147841 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.125 local terms energy: -154.669138 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.655 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -531.932781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932781 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.007 local terms energy: -150.780566 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.825 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: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -510.412093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.412093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412093 (E_RNA) where: Base-Base interactions energy: -367.591 where: short stacking energy: -140.830 Base-Backbone interact. energy: 0.081 local terms energy: -142.902135 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.661 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -507.090432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.090432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.090432 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -137.192 Base-Backbone interact. energy: -0.008 local terms energy: -144.705392 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -490.254567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.254567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.254567 (E_RNA) where: Base-Base interactions energy: -350.284 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.027 local terms energy: -139.943198 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -42.571 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -440.286993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.286993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.286993 (E_RNA) where: Base-Base interactions energy: -300.921 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.069 local terms energy: -139.296867 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -38.657 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -128.557342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.557342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.557342 (E_RNA) where: Base-Base interactions energy: -57.769 where: short stacking energy: -39.653 Base-Backbone interact. energy: 0.699 local terms energy: -71.487786 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -564.793829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793829 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.001 local terms energy: -165.964247 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -27.847 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: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -557.278353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.278353 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.042 local terms energy: -158.845512 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.358 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -543.750930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.750930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750930 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.017 local terms energy: -159.091602 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.395 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -535.279440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.279440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279440 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.293 local terms energy: -154.562417 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -520.258803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.258803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.258803 (E_RNA) where: Base-Base interactions energy: -374.148 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.002 local terms energy: -146.109307 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -523.965615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.965615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.965615 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.009 local terms energy: -145.219837 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -46.487 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: 469 Temperature: 1.200000 Total energy: -513.327044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.327044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.327044 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.589 local terms energy: -138.268235 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.128 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: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -442.158328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.158328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.158328 (E_RNA) where: Base-Base interactions energy: -311.953 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.421 local terms energy: -129.784092 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -474.649286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.649286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.649286 (E_RNA) where: Base-Base interactions energy: -347.573 where: short stacking energy: -133.534 Base-Backbone interact. energy: 0.652 local terms energy: -127.728525 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -42.527 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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -125.517753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.517753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.517753 (E_RNA) where: Base-Base interactions energy: -48.491 where: short stacking energy: -35.457 Base-Backbone interact. energy: 1.563 local terms energy: -79.594263 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -558.686880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686880 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.004 local terms energy: -159.396443 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -569.892236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892236 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.008 local terms energy: -168.115836 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -548.676837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.676837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676837 (E_RNA) where: Base-Base interactions energy: -392.845 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.162 local terms energy: -155.669447 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -531.639552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.639552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.639552 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.190 local terms energy: -148.958698 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -24.167 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: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -523.388433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.388433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388433 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.020 local terms energy: -150.909905 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -24.132 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -513.771936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.771936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.771936 (E_RNA) where: Base-Base interactions energy: -376.028 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.004 local terms energy: -140.624984 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -507.607048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.607048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607048 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.331 local terms energy: -143.194119 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -503.724272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.724272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724272 (E_RNA) where: Base-Base interactions energy: -370.519 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.013 local terms energy: -133.191911 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -47.592 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: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -440.213521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.213521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.213521 (E_RNA) where: Base-Base interactions energy: -303.727 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.651 local terms energy: -136.673304 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -127.298118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.298118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.298118 (E_RNA) where: Base-Base interactions energy: -44.248 where: short stacking energy: -36.207 Base-Backbone interact. energy: -0.661 local terms energy: -82.389549 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -0.041 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: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -560.545337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.545337 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.174 local terms energy: -161.832049 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -558.646716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.646716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.646716 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.041 local terms energy: -163.131359 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -540.895064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.895064 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.026 local terms energy: -148.200407 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -532.148469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.148469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.148469 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.007 local terms energy: -151.878926 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -527.451613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.451613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.451613 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.004 local terms energy: -144.784732 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -525.770925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.770925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.770925 (E_RNA) where: Base-Base interactions energy: -383.471 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.001 local terms energy: -142.299733 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -504.025211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.025211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.025211 (E_RNA) where: Base-Base interactions energy: -362.762 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.025 local terms energy: -141.619018 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -17.664 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: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -461.492830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.492830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.492830 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.115 local terms energy: -137.208482 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.226 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: 471 Temperature: 1.300000 Total energy: -480.608896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.608896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608896 (E_RNA) where: Base-Base interactions energy: -343.060 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.101 local terms energy: -137.448683 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -126.646761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.646761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.646761 (E_RNA) where: Base-Base interactions energy: -55.201 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.390 local terms energy: -71.394235 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: 2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -563.653296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.653296 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.001 local terms energy: -163.717161 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -556.346495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.346495 (E_RNA) where: Base-Base interactions energy: -391.230 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.000 local terms energy: -166.178376 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -542.473700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.473700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.473700 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.008 local terms energy: -153.369763 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -520.922737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922737 (E_RNA) where: Base-Base interactions energy: -367.513 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.002 local terms energy: -153.407090 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -525.001044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.001044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.001044 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.004 local terms energy: -141.409290 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -528.477775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.477775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.477775 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.176 local terms energy: -149.896746 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -48.183 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -514.736330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.736330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.736330 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.016 local terms energy: -140.409122 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -462.785379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.785379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.785379 (E_RNA) where: Base-Base interactions energy: -320.807 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.111 local terms energy: -141.867969 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -493.528029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.528029 (E_RNA) where: Base-Base interactions energy: -358.838 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.044 local terms energy: -134.773555 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -126.931567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.931567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.931567 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -33.370 Base-Backbone interact. energy: 1.297 local terms energy: -87.453051 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -558.170059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170059 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.476 local terms energy: -166.623277 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.159 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: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -549.424956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.424956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.424956 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.002 local terms energy: -156.410750 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.509 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: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -539.003370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.003370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.003370 (E_RNA) where: Base-Base interactions energy: -389.971 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.010 local terms energy: -150.061189 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -544.244818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.244818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.244818 (E_RNA) where: Base-Base interactions energy: -383.243 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.010 local terms energy: -160.992307 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -22.509 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: 473 Temperature: 1.100000 Total energy: -521.438075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.438075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.438075 (E_RNA) where: Base-Base interactions energy: -371.216 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.090 local terms energy: -150.132230 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -511.725828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.725828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.725828 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.004 local terms energy: -143.142721 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -16.324 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: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -506.312598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.312598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.312598 (E_RNA) where: Base-Base interactions energy: -358.333 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.001 local terms energy: -147.978818 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -45.655 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -507.030085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.030085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.030085 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.278 local terms energy: -146.262788 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -463.107848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.107848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.107848 (E_RNA) where: Base-Base interactions energy: -330.717 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.103 local terms energy: -132.288212 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -130.828546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.828546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.828546 (E_RNA) where: Base-Base interactions energy: -44.079 where: short stacking energy: -27.836 Base-Backbone interact. energy: -1.659 local terms energy: -86.057455 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -549.392168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.392168 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.012 local terms energy: -164.704734 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -553.396240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396240 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.003 local terms energy: -163.352783 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.845 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -548.218568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218568 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.083 local terms energy: -167.854111 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.270 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -542.077927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.077927 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.017 local terms energy: -160.203735 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -44.094 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -516.525065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.525065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.525065 (E_RNA) where: Base-Base interactions energy: -368.171 where: short stacking energy: -139.054 Base-Backbone interact. energy: -0.004 local terms energy: -148.869474 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -532.902711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.902711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.902711 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.054 local terms energy: -152.845445 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.137 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: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -478.092064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.092064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.092064 (E_RNA) where: Base-Base interactions energy: -328.316 where: short stacking energy: -128.928 Base-Backbone interact. energy: -0.026 local terms energy: -151.280022 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -483.386452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.386452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.386452 (E_RNA) where: Base-Base interactions energy: -355.831 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.073 local terms energy: -127.483278 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -450.167925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.167925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.167925 (E_RNA) where: Base-Base interactions energy: -318.531 where: short stacking energy: -128.020 Base-Backbone interact. energy: 2.306 local terms energy: -133.943583 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -126.365885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.365885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.365885 (E_RNA) where: Base-Base interactions energy: -50.798 where: short stacking energy: -28.983 Base-Backbone interact. energy: -0.620 local terms energy: -76.371703 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -14.288 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: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -553.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.105196 (E_RNA) where: Base-Base interactions energy: -392.911 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.004 local terms energy: -160.190892 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -539.174206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.174206 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.092 local terms energy: -160.229849 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -26.676 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: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -539.332862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.332862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332862 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.001 local terms energy: -150.734947 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.041 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -544.778750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.778750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778750 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.011 local terms energy: -160.214514 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -516.610335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.610335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610335 (E_RNA) where: Base-Base interactions energy: -375.906 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.130 local terms energy: -141.014716 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -510.736323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.736323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.736323 (E_RNA) where: Base-Base interactions energy: -361.882 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.009 local terms energy: -148.845129 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -42.255 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -508.034585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.034585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.034585 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.074 local terms energy: -147.073737 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -44.881 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -488.191849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.191849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.191849 (E_RNA) where: Base-Base interactions energy: -351.395 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.035 local terms energy: -136.761799 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -432.872742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.872742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.872742 (E_RNA) where: Base-Base interactions energy: -300.181 where: short stacking energy: -112.371 Base-Backbone interact. energy: 1.640 local terms energy: -134.365361 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -127.708842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.708842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.708842 (E_RNA) where: Base-Base interactions energy: -44.134 where: short stacking energy: -43.744 Base-Backbone interact. energy: 1.076 local terms energy: -86.710177 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -17.869 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: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -557.094347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.094347 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.009 local terms energy: -160.300877 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -557.328275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328275 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.002 local terms energy: -165.345289 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -549.050461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050461 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.001 local terms energy: -159.941867 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -27.718 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -539.284079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284079 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.315 local terms energy: -153.394804 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -531.510063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.510063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.510063 (E_RNA) where: Base-Base interactions energy: -368.887 where: short stacking energy: -144.476 Base-Backbone interact. energy: 0.304 local terms energy: -163.703593 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -511.223838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.223838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.223838 (E_RNA) where: Base-Base interactions energy: -362.590 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.534 local terms energy: -148.743627 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -17.079 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: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -505.310750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.310750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310750 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.147 local terms energy: -130.204964 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -502.740142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.740142 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.010 local terms energy: -143.846490 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -422.157780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.157780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.157780 (E_RNA) where: Base-Base interactions energy: -293.405 where: short stacking energy: -104.115 Base-Backbone interact. energy: -0.160 local terms energy: -128.593634 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -113.032297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.032297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.032297 (E_RNA) where: Base-Base interactions energy: -37.525 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.579 local terms energy: -74.927786 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -563.229079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229079 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.041 local terms energy: -164.922572 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.605 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: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -545.103677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.103677 (E_RNA) where: Base-Base interactions energy: -389.081 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.001 local terms energy: -156.071548 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -550.637474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637474 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.001 local terms energy: -164.423543 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -518.632881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.632881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632881 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.027 local terms energy: -149.967343 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -524.280278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280278 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.189 local terms energy: -149.752939 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -522.598843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598843 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.001 local terms energy: -146.009261 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -506.950407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.950407 (E_RNA) where: Base-Base interactions energy: -370.323 where: short stacking energy: -135.581 Base-Backbone interact. energy: 1.030 local terms energy: -137.656985 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -508.232999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.232999 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.488 local terms energy: -146.073585 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -22.352 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: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -460.308129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.308129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.308129 (E_RNA) where: Base-Base interactions energy: -330.456 where: short stacking energy: -127.486 Base-Backbone interact. energy: 0.535 local terms energy: -130.387140 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -36.237 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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -133.753916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.753916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.753916 (E_RNA) where: Base-Base interactions energy: -48.577 where: short stacking energy: -48.142 Base-Backbone interact. energy: -0.670 local terms energy: -84.519026 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -12.695 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: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -556.828523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.828523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828523 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.002 local terms energy: -153.080669 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -552.742807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742807 (E_RNA) where: Base-Base interactions energy: -394.198 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.005 local terms energy: -158.540175 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -540.803748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.803748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803748 (E_RNA) where: Base-Base interactions energy: -380.207 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.002 local terms energy: -160.595540 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -45.719 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -523.997979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.997979 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.043 local terms energy: -147.832371 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -40.501 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: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -527.581991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.581991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581991 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.001 local terms energy: -151.193103 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -530.426757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426757 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.016 local terms energy: -147.997862 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.757 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -492.986869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.986869 (E_RNA) where: Base-Base interactions energy: -361.394 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.311 local terms energy: -131.282074 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -485.816518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.816518 (E_RNA) where: Base-Base interactions energy: -354.725 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.020 local terms energy: -131.071965 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -451.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.086631 (E_RNA) where: Base-Base interactions energy: -309.329 where: short stacking energy: -106.823 Base-Backbone interact. energy: -0.986 local terms energy: -140.771859 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -36.414 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: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -141.376082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.376082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.376082 (E_RNA) where: Base-Base interactions energy: -54.303 where: short stacking energy: -39.622 Base-Backbone interact. energy: -0.355 local terms energy: -86.717785 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -560.344668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344668 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.157 local terms energy: -160.293021 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -548.060480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060480 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.002 local terms energy: -164.465040 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -547.132629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.132629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132629 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.001 local terms energy: -161.517960 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -532.365967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.365967 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.002 local terms energy: -148.082367 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -519.535063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.535063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535063 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.044 local terms energy: -144.823313 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -16.624 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -518.266828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266828 (E_RNA) where: Base-Base interactions energy: -377.893 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.003 local terms energy: -140.371519 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -43.671 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -501.909004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.909004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.909004 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.016 local terms energy: -139.247010 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -485.344099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.344099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.344099 (E_RNA) where: Base-Base interactions energy: -354.139 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.021 local terms energy: -131.184110 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -44.842 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: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -427.376220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.376220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.376220 (E_RNA) where: Base-Base interactions energy: -302.282 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.089 local terms energy: -125.005272 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -118.914834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.914834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.914834 (E_RNA) where: Base-Base interactions energy: -42.694 where: short stacking energy: -39.914 Base-Backbone interact. energy: 0.999 local terms energy: -81.194876 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -566.979006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.979006 (E_RNA) where: Base-Base interactions energy: -394.793 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.150 local terms energy: -172.036712 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.296 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: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -547.960808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.960808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.960808 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.007 local terms energy: -158.536550 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -528.839793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.839793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839793 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.407 local terms energy: -151.228471 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -538.460623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.460623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.460623 (E_RNA) where: Base-Base interactions energy: -383.201 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.048 local terms energy: -155.212028 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -518.561512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.561512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.561512 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.001 local terms energy: -142.352210 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -511.587083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.587083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.587083 (E_RNA) where: Base-Base interactions energy: -362.754 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.512 local terms energy: -148.321616 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -495.407651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.407651 (E_RNA) where: Base-Base interactions energy: -352.085 where: short stacking energy: -136.817 Base-Backbone interact. energy: -0.022 local terms energy: -143.299990 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -44.396 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -497.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.168959 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.140 local terms energy: -128.527304 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -423.473481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.473481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.473481 (E_RNA) where: Base-Base interactions energy: -304.788 where: short stacking energy: -112.485 Base-Backbone interact. energy: 0.010 local terms energy: -118.695112 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -136.055171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.055171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.055171 (E_RNA) where: Base-Base interactions energy: -47.446 where: short stacking energy: -45.785 Base-Backbone interact. energy: -1.638 local terms energy: -88.818646 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -563.342076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.342076 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.280 local terms energy: -159.636021 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -545.443861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.443861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.443861 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.048 local terms energy: -153.171560 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -17.668 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -533.733467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.733467 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.164 local terms energy: -153.309632 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.386 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: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -537.632112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.632112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632112 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.094 local terms energy: -155.236891 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -41.619 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -519.932318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.932318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.932318 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.557 local terms energy: -135.631872 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -497.243075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.243075 (E_RNA) where: Base-Base interactions energy: -346.620 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.016 local terms energy: -150.606326 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -500.559292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.559292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.559292 (E_RNA) where: Base-Base interactions energy: -350.607 where: short stacking energy: -127.460 Base-Backbone interact. energy: -0.881 local terms energy: -149.070721 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -42.894 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -489.566719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.566719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.566719 (E_RNA) where: Base-Base interactions energy: -349.363 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.197 local terms energy: -140.005960 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -41.849 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -444.065106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.065106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.065106 (E_RNA) where: Base-Base interactions energy: -310.080 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.114 local terms energy: -133.871131 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -124.900731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.900731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.900731 (E_RNA) where: Base-Base interactions energy: -48.549 where: short stacking energy: -32.559 Base-Backbone interact. energy: 0.582 local terms energy: -76.933883 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: 0.567 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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -550.167380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167380 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.002 local terms energy: -159.693914 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -545.334996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.334996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.334996 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.008 local terms energy: -149.340029 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -554.670798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670798 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.010 local terms energy: -164.131671 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -26.046 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: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -531.903786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.903786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.903786 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.005 local terms energy: -150.990137 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -518.799868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.799868 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.046 local terms energy: -150.760548 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -523.775129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.775129 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.071 local terms energy: -148.144007 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.803 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: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -517.498335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.498335 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.002 local terms energy: -138.433820 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -19.382 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -467.666984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.666984 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.017 local terms energy: -124.866272 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -409.721438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.721438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.721438 (E_RNA) where: Base-Base interactions energy: -286.363 where: short stacking energy: -116.024 Base-Backbone interact. energy: -0.335 local terms energy: -123.024181 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -134.408487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.408487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.408487 (E_RNA) where: Base-Base interactions energy: -49.339 where: short stacking energy: -40.791 Base-Backbone interact. energy: 1.163 local terms energy: -86.232456 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: 3.055 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: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -555.532494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.532494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.532494 (E_RNA) where: Base-Base interactions energy: -395.616 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.157 local terms energy: -159.759286 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -550.701375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701375 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.005 local terms energy: -149.796177 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.928 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: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -525.757101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757101 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.006 local terms energy: -153.677577 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.143 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: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -515.067969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.067969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.067969 (E_RNA) where: Base-Base interactions energy: -371.590 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.580 local terms energy: -142.898141 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -525.595010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.595010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.595010 (E_RNA) where: Base-Base interactions energy: -372.124 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.027 local terms energy: -153.810229 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -518.138656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.138656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.138656 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.008 local terms energy: -146.726211 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -510.311802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.311802 (E_RNA) where: Base-Base interactions energy: -365.061 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.042 local terms energy: -145.208632 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -465.730551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.730551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.730551 (E_RNA) where: Base-Base interactions energy: -335.359 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.162 local terms energy: -133.022441 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -417.036007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.036007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.036007 (E_RNA) where: Base-Base interactions energy: -300.186 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.066 local terms energy: -117.127737 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -136.648982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.648982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.648982 (E_RNA) where: Base-Base interactions energy: -66.176 where: short stacking energy: -43.557 Base-Backbone interact. energy: 0.407 local terms energy: -73.876233 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -2.040 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -554.772698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772698 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.123 local terms energy: -158.292096 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -554.075638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075638 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.240 local terms energy: -163.872116 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -525.900476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.900476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900476 (E_RNA) where: Base-Base interactions energy: -375.390 where: short stacking energy: -148.637 Base-Backbone interact. energy: 0.399 local terms energy: -150.909655 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -44.084 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: 484 Temperature: 1.050000 Total energy: -535.393018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.393018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.393018 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.123 local terms energy: -148.723236 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -46.665 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -530.591953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.591953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.591953 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.080 local terms energy: -156.233098 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.211 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: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -517.752626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.752626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.752626 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.000 local terms energy: -145.355653 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -526.058853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.058853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058853 (E_RNA) where: Base-Base interactions energy: -380.067 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.326 local terms energy: -147.781010 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -461.790394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.790394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.790394 (E_RNA) where: Base-Base interactions energy: -322.667 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.053 local terms energy: -139.130914 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -379.761512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.761512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.761512 (E_RNA) where: Base-Base interactions energy: -267.421 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.519 local terms energy: -111.822214 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -27.930 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -119.373234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.373234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.373234 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -35.874 Base-Backbone interact. energy: 0.589 local terms energy: -79.676383 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -557.835290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.835290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.835290 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.123 local terms energy: -158.424483 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -541.983209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.983209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.983209 (E_RNA) where: Base-Base interactions energy: -388.020 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.002 local terms energy: -153.960866 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.599 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: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -542.558443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.558443 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.002 local terms energy: -155.331954 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -544.482126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482126 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.017 local terms energy: -157.613279 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -521.918001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.918001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.918001 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.000 local terms energy: -147.988794 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -518.003348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.003348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.003348 (E_RNA) where: Base-Base interactions energy: -372.348 where: short stacking energy: -148.764 Base-Backbone interact. energy: 0.705 local terms energy: -146.360391 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -520.171206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.171206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.171206 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.169 local terms energy: -145.334382 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -485.795310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.795310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.795310 (E_RNA) where: Base-Base interactions energy: -351.140 where: short stacking energy: -127.026 Base-Backbone interact. energy: -0.004 local terms energy: -135.824554 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -455.643552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.643552 (E_RNA) where: Base-Base interactions energy: -336.700 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.002 local terms energy: -118.941690 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -39.109 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -127.777634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.777634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.777634 (E_RNA) where: Base-Base interactions energy: -47.783 where: short stacking energy: -42.459 Base-Backbone interact. energy: -0.397 local terms energy: -79.598202 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: 3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -561.534739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.534739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534739 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.088 local terms energy: -167.304639 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -548.477110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.477110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.477110 (E_RNA) where: Base-Base interactions energy: -395.530 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.005 local terms energy: -153.655890 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -541.521604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.521604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521604 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.000 local terms energy: -154.794838 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -25.923 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -535.714023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.714023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.714023 (E_RNA) where: Base-Base interactions energy: -378.803 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.001 local terms energy: -156.910708 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -511.350794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.350794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350794 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -142.932 Base-Backbone interact. energy: 0.590 local terms energy: -150.187555 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.220 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -504.020775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.020775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.020775 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.008 local terms energy: -140.198722 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -514.230508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.230508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230508 (E_RNA) where: Base-Base interactions energy: -366.605 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.190 local terms energy: -147.435314 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -495.231864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.231864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231864 (E_RNA) where: Base-Base interactions energy: -350.942 where: short stacking energy: -131.259 Base-Backbone interact. energy: -1.036 local terms energy: -143.253978 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -460.886068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.886068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.886068 (E_RNA) where: Base-Base interactions energy: -324.638 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.306 local terms energy: -138.389065 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -132.601149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.601149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.601149 (E_RNA) where: Base-Base interactions energy: -48.407 where: short stacking energy: -43.203 Base-Backbone interact. energy: -2.033 local terms energy: -82.160226 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -562.643874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643874 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.122 local terms energy: -166.090125 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.807 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -554.408773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.408773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.408773 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.006 local terms energy: -159.243793 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -553.125009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125009 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.000 local terms energy: -161.807347 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -543.055432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.055432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055432 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.002 local terms energy: -161.554343 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -513.305467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.305467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305467 (E_RNA) where: Base-Base interactions energy: -359.797 where: short stacking energy: -136.593 Base-Backbone interact. energy: 0.414 local terms energy: -153.922234 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -45.172 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: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -508.657897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.657897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.657897 (E_RNA) where: Base-Base interactions energy: -372.452 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.028 local terms energy: -136.195825 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -510.550029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.550029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.550029 (E_RNA) where: Base-Base interactions energy: -366.665 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.001 local terms energy: -146.787026 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -519.079580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.079580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.079580 (E_RNA) where: Base-Base interactions energy: -376.975 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.007 local terms energy: -142.098250 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -463.755589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.755589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.755589 (E_RNA) where: Base-Base interactions energy: -332.620 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.623 local terms energy: -130.512211 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -135.220222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.220222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.220222 (E_RNA) where: Base-Base interactions energy: -42.637 where: short stacking energy: -41.907 Base-Backbone interact. energy: 1.366 local terms energy: -93.949255 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -558.361884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.361884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361884 (E_RNA) where: Base-Base interactions energy: -394.524 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.486 local terms energy: -163.351459 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -47.832 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -548.563868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.563868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.563868 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.041 local terms energy: -156.821984 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -548.189834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189834 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.004 local terms energy: -155.783897 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -529.650759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.650759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650759 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.112 local terms energy: -150.823407 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -525.643006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.643006 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.001 local terms energy: -149.844800 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -488.597735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.597735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.597735 (E_RNA) where: Base-Base interactions energy: -349.459 where: short stacking energy: -134.004 Base-Backbone interact. energy: 0.900 local terms energy: -140.038563 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -495.558355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.558355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.558355 (E_RNA) where: Base-Base interactions energy: -349.787 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.002 local terms energy: -145.768583 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -46.647 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -507.999690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.999690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.999690 (E_RNA) where: Base-Base interactions energy: -367.156 where: short stacking energy: -137.424 Base-Backbone interact. energy: -0.583 local terms energy: -140.260838 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -426.985807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.985807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.985807 (E_RNA) where: Base-Base interactions energy: -305.593 where: short stacking energy: -116.232 Base-Backbone interact. energy: -0.002 local terms energy: -122.721702 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -130.265615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.265615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.265615 (E_RNA) where: Base-Base interactions energy: -62.450 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.343 local terms energy: -67.471976 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -3.223 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -559.277606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277606 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.003 local terms energy: -164.804141 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -27.987 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -545.400492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.400492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.400492 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.084833 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -537.954853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.954853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954853 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.299 local terms energy: -153.652576 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -545.326861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326861 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.011 local terms energy: -158.675236 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -527.839630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.839630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.839630 (E_RNA) where: Base-Base interactions energy: -377.788 where: short stacking energy: -139.872 Base-Backbone interact. energy: 0.814 local terms energy: -150.866016 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -45.194 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: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -521.141378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.141378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.141378 (E_RNA) where: Base-Base interactions energy: -376.889 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.002 local terms energy: -144.249653 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -496.015148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.015148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.015148 (E_RNA) where: Base-Base interactions energy: -358.427 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.087 local terms energy: -137.606191 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -503.707972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.707972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.707972 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.159 local terms energy: -139.759938 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -431.826634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.826634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.826634 (E_RNA) where: Base-Base interactions energy: -295.814 where: short stacking energy: -107.821 Base-Backbone interact. energy: 0.880 local terms energy: -136.892035 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -127.065679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.065679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.065679 (E_RNA) where: Base-Base interactions energy: -46.030 where: short stacking energy: -35.287 Base-Backbone interact. energy: -0.381 local terms energy: -80.654719 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -556.274294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.274294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.274294 (E_RNA) where: Base-Base interactions energy: -390.743 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.001 local terms energy: -165.529918 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.223 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: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -554.334413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.334413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334413 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.006 local terms energy: -167.850721 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -551.061880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.061880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.061880 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.004 local terms energy: -155.854982 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.560 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: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -540.592489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592489 (E_RNA) where: Base-Base interactions energy: -386.949 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.087 local terms energy: -154.639133 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -528.105536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.105536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.105536 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.073 local terms energy: -157.098343 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -512.345017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.345017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.345017 (E_RNA) where: Base-Base interactions energy: -364.783 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.166 local terms energy: -147.396507 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.019 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -496.456440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.456440 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.213 local terms energy: -147.828322 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -15.759 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -494.011674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.011674 (E_RNA) where: Base-Base interactions energy: -361.569 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.043 local terms energy: -132.399565 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -439.181084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.181084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.181084 (E_RNA) where: Base-Base interactions energy: -314.133 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.276 local terms energy: -124.771894 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -35.930 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: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -125.007640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.007640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.007640 (E_RNA) where: Base-Base interactions energy: -56.501 where: short stacking energy: -49.852 Base-Backbone interact. energy: 3.729 local terms energy: -72.235372 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: 1.039 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: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -556.058596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058596 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.051 local terms energy: -161.164089 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -551.928173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.928173 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.002 local terms energy: -163.459637 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -551.116351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.116351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116351 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.044 local terms energy: -153.719585 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.580 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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -525.220145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.220145 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.280 local terms energy: -147.676138 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -528.326520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.326520 (E_RNA) where: Base-Base interactions energy: -376.879 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.002 local terms energy: -152.583366 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -514.593935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.593935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593935 (E_RNA) where: Base-Base interactions energy: -373.012 where: short stacking energy: -141.793 Base-Backbone interact. energy: -0.002 local terms energy: -141.580774 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -15.631 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -501.188147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.188147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.188147 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.406 local terms energy: -138.809651 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -492.625088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.625088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.625088 (E_RNA) where: Base-Base interactions energy: -359.807 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.008 local terms energy: -132.810430 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -435.025190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.025190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.025190 (E_RNA) where: Base-Base interactions energy: -312.725 where: short stacking energy: -118.067 Base-Backbone interact. energy: -0.099 local terms energy: -122.201609 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -139.294147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.294147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.294147 (E_RNA) where: Base-Base interactions energy: -61.856 where: short stacking energy: -28.984 Base-Backbone interact. energy: 2.858 local terms energy: -81.114820 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -547.905617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.905617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.905617 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.003 local terms energy: -161.655487 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.095 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: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -554.138624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.138624 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.001 local terms energy: -170.934754 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -550.476247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.476247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476247 (E_RNA) where: Base-Base interactions energy: -395.441 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.005 local terms energy: -155.029705 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -48.197 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -543.150003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.150003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.150003 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.257 local terms energy: -155.669596 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.174 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: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -525.316329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.316329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.316329 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.127 local terms energy: -149.449806 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -20.901 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: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -517.805035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.805035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805035 (E_RNA) where: Base-Base interactions energy: -368.686 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.003 local terms energy: -149.127777 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -512.598168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.598168 (E_RNA) where: Base-Base interactions energy: -373.396 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.001 local terms energy: -139.200570 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -489.592246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.592246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.592246 (E_RNA) where: Base-Base interactions energy: -350.778 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.093 local terms energy: -138.721329 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -465.771145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.771145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771145 (E_RNA) where: Base-Base interactions energy: -334.027 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.096 local terms energy: -131.648035 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.195 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: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -111.536658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.536658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.536658 (E_RNA) where: Base-Base interactions energy: -33.153 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.789 local terms energy: -78.542631 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -14.373 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: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -564.139641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139641 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.168 local terms energy: -158.915828 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -550.237311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237311 (E_RNA) where: Base-Base interactions energy: -390.006 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.000 local terms energy: -160.231135 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -545.772854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.772854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772854 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.194 local terms energy: -158.604615 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -543.099033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.099033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.099033 (E_RNA) where: Base-Base interactions energy: -384.259 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.003 local terms energy: -158.837471 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -25.137 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: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -523.638982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.638982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638982 (E_RNA) where: Base-Base interactions energy: -373.961 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.049 local terms energy: -149.628722 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -525.742062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.742062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.742062 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.589 local terms energy: -154.712390 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.510 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: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -512.115756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.115756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115756 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.007 local terms energy: -140.857004 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -43.958 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -508.189122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.189122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.189122 (E_RNA) where: Base-Base interactions energy: -365.093 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.010 local terms energy: -143.085826 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -15.570 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: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -438.742368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.742368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.742368 (E_RNA) where: Base-Base interactions energy: -300.626 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.004 local terms energy: -138.111961 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -133.537184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.537184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.537184 (E_RNA) where: Base-Base interactions energy: -52.506 where: short stacking energy: -35.402 Base-Backbone interact. energy: 1.746 local terms energy: -85.972146 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: 4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -553.396136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.396136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396136 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.013 local terms energy: -163.341391 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -560.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445594 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.308 local terms energy: -164.780352 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -547.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.445720 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.011 local terms energy: -152.855982 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.238 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: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -534.760138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.760138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.760138 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.001 local terms energy: -153.214832 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -530.449430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.449430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449430 (E_RNA) where: Base-Base interactions energy: -374.459 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.001 local terms energy: -156.126751 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -525.018390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.018390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.018390 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.008 local terms energy: -147.020295 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.311 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -499.624751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.624751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.624751 (E_RNA) where: Base-Base interactions energy: -356.944 where: short stacking energy: -134.998 Base-Backbone interact. energy: 0.874 local terms energy: -143.554935 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -47.092 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -465.139669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.139669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.139669 (E_RNA) where: Base-Base interactions energy: -337.617 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.157 local terms energy: -127.365224 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -473.542549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.542549 (E_RNA) where: Base-Base interactions energy: -337.278 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.371 local terms energy: -135.893722 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -137.483929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.483929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.483929 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -37.781 Base-Backbone interact. energy: -0.167 local terms energy: -95.730044 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.514 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: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -560.363962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.363962 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.000 local terms energy: -160.213756 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -547.447745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.447745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.447745 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.060 local terms energy: -157.105573 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -25.902 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: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -548.788828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.788828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788828 (E_RNA) where: Base-Base interactions energy: -390.139 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.001 local terms energy: -158.648532 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -537.179499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.179499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.179499 (E_RNA) where: Base-Base interactions energy: -382.724 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.009 local terms energy: -154.446578 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -48.492 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -528.242571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.242571 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.083 local terms energy: -160.730493 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.324 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -526.355304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.355304 (E_RNA) where: Base-Base interactions energy: -373.188 where: short stacking energy: -144.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.166416 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -511.882691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882691 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.579 local terms energy: -149.607083 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -21.990 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -500.321046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.321046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.321046 (E_RNA) where: Base-Base interactions energy: -366.758 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.025 local terms energy: -133.537915 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -413.302146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.302146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.302146 (E_RNA) where: Base-Base interactions energy: -293.286 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.052 local terms energy: -119.963947 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.267 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: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -129.250476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.250476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.250476 (E_RNA) where: Base-Base interactions energy: -40.299 where: short stacking energy: -36.061 Base-Backbone interact. energy: -0.509 local terms energy: -88.443340 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -19.125 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -558.661802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661802 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.001 local terms energy: -166.249846 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -542.843616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.843616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.843616 (E_RNA) where: Base-Base interactions energy: -386.817 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.023 local terms energy: -156.003319 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -541.776463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776463 (E_RNA) where: Base-Base interactions energy: -383.388 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.002 local terms energy: -158.386394 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -538.704298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.704298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.704298 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.001 local terms energy: -142.026503 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.405 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: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -531.854924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.854924 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.002 local terms energy: -155.765694 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -509.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.457546 (E_RNA) where: Base-Base interactions energy: -365.063 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.339 local terms energy: -144.256314 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -17.695 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: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -505.698308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.698308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.698308 (E_RNA) where: Base-Base interactions energy: -365.692 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.104 local terms energy: -139.901939 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -481.426591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.426591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.426591 (E_RNA) where: Base-Base interactions energy: -335.574 where: short stacking energy: -121.272 Base-Backbone interact. energy: 0.718 local terms energy: -146.570977 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -41.445 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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -413.347679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.347679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.347679 (E_RNA) where: Base-Base interactions energy: -289.190 where: short stacking energy: -109.970 Base-Backbone interact. energy: 0.234 local terms energy: -124.391634 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -121.074624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.074624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.074624 (E_RNA) where: Base-Base interactions energy: -37.538 where: short stacking energy: -28.194 Base-Backbone interact. energy: -0.866 local terms energy: -83.903280 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: 4.092 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: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -567.529235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.529235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529235 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.259 local terms energy: -162.969334 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -559.882961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882961 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.001 local terms energy: -164.173141 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -541.329575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.329575 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.005 local terms energy: -153.202623 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -533.342843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.342843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.342843 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.006 local terms energy: -149.864353 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -24.256 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: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -529.311258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.311258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.311258 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.062 local terms energy: -144.314891 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -508.540115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.540115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.540115 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.019 local terms energy: -147.434175 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -508.250927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.250927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250927 (E_RNA) where: Base-Base interactions energy: -366.153 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.759 local terms energy: -143.149956 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -493.803030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.803030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803030 (E_RNA) where: Base-Base interactions energy: -360.121 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.973 local terms energy: -132.709609 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -387.600314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.600314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.600314 (E_RNA) where: Base-Base interactions energy: -267.118 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.304 local terms energy: -120.178476 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -33.803 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: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -133.160249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.160249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.160249 (E_RNA) where: Base-Base interactions energy: -48.884 where: short stacking energy: -38.572 Base-Backbone interact. energy: 1.853 local terms energy: -87.861395 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -16.068 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: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -564.297841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297841 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.136 local terms energy: -154.627212 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -556.372748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.372748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.372748 (E_RNA) where: Base-Base interactions energy: -399.976 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.001 local terms energy: -156.395827 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.139 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -537.483393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.483393 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.141 local terms energy: -155.478448 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -44.400 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: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -537.331857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.331857 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.219 local terms energy: -164.497304 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.395 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: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -513.817400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.817400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.817400 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.007 local terms energy: -133.580564 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -43.245 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: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -514.032607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.032607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.032607 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.469 local terms energy: -142.925591 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -483.372643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.372643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.372643 (E_RNA) where: Base-Base interactions energy: -348.605 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.000 local terms energy: -134.766946 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -477.905843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.905843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.905843 (E_RNA) where: Base-Base interactions energy: -352.389 where: short stacking energy: -141.350 Base-Backbone interact. energy: 0.575 local terms energy: -126.092039 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -364.471394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.471394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.471394 (E_RNA) where: Base-Base interactions energy: -252.433 where: short stacking energy: -88.919 Base-Backbone interact. energy: 0.242 local terms energy: -112.280299 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -24.425 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: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -127.600586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.600586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.600586 (E_RNA) where: Base-Base interactions energy: -40.461 where: short stacking energy: -30.607 Base-Backbone interact. energy: -0.519 local terms energy: -86.740798 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: 2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -558.968618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968618 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.003 local terms energy: -156.634433 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.177 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: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -554.445831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445831 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.061 local terms energy: -159.215685 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.921 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: 499 Temperature: 1.000000 Total energy: -552.298219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298219 (E_RNA) where: Base-Base interactions energy: -395.657 where: short stacking energy: -159.246 Base-Backbone interact. energy: 0.459 local terms energy: -157.100604 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -518.740667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.740667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740667 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.025 local terms energy: -147.957032 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -43.223 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: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -525.338795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338795 (E_RNA) where: Base-Base interactions energy: -371.888 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.000 local terms energy: -153.810681 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -509.031999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.031999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031999 (E_RNA) where: Base-Base interactions energy: -363.964 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.336 local terms energy: -144.732695 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -517.083905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083905 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.014 local terms energy: -134.327929 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -47.967 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: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -485.870989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.870989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870989 (E_RNA) where: Base-Base interactions energy: -357.823 where: short stacking energy: -140.519 Base-Backbone interact. energy: 0.463 local terms energy: -128.511053 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -369.012569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.012569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.012569 (E_RNA) where: Base-Base interactions energy: -253.466 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.410 local terms energy: -115.137197 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -151.103907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.103907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.103907 (E_RNA) where: Base-Base interactions energy: -72.241 where: short stacking energy: -51.457 Base-Backbone interact. energy: 1.921 local terms energy: -80.784111 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -575.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003071 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.003 local terms energy: -169.493497 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -549.325141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.325141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.325141 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.481 local terms energy: -155.171786 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.657 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: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -552.594360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.594360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594360 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.010 local terms energy: -156.118815 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -527.213333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.213333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.213333 (E_RNA) where: Base-Base interactions energy: -380.431 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.009 local terms energy: -146.773275 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.977 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: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -532.008672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.008672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.008672 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.002 local terms energy: -141.240451 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -48.493 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: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -517.752419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.752419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.752419 (E_RNA) where: Base-Base interactions energy: -371.986 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.004 local terms energy: -146.126243 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.556 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: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -513.475427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.475427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475427 (E_RNA) where: Base-Base interactions energy: -361.356 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.008 local terms energy: -152.111144 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -44.549 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: 500 Temperature: 1.250000 Total energy: -507.082612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.082612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.082612 (E_RNA) where: Base-Base interactions energy: -364.611 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.144 local terms energy: -142.326888 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -421.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.694725 (E_RNA) where: Base-Base interactions energy: -290.932 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.216 local terms energy: -130.546646 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -32.984 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: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -145.661651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.661651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.661651 (E_RNA) where: Base-Base interactions energy: -58.509 where: short stacking energy: -38.095 Base-Backbone interact. energy: -0.028 local terms energy: -87.125215 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -5.488 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: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -560.389250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.389250 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.001 local terms energy: -163.592298 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -547.343076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.343076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343076 (E_RNA) where: Base-Base interactions energy: -389.873 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.001 local terms energy: -157.469395 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -540.962767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.962767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962767 (E_RNA) where: Base-Base interactions energy: -382.619 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.055 local terms energy: -158.926445 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.520 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: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -547.771039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.771039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.771039 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.002 local terms energy: -155.512916 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -518.862860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.862860 (E_RNA) where: Base-Base interactions energy: -371.216 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.663 local terms energy: -146.983816 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -515.364828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.364828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.364828 (E_RNA) where: Base-Base interactions energy: -370.446 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.005 local terms energy: -146.813919 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -503.426773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.426773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.426773 (E_RNA) where: Base-Base interactions energy: -363.074 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.640 local terms energy: -141.773183 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -499.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.569860 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -136.358 Base-Backbone interact. energy: -0.152 local terms energy: -140.622032 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.547 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: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -384.293517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.293517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.293517 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.031 local terms energy: -129.558550 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -132.487891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.487891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.487891 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -31.155 Base-Backbone interact. energy: -0.587 local terms energy: -84.894422 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: 4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18394040 moves confirmed later: 19880002 all moves confirmed: 38274042 percent of confirmed moves: 4.784255 current total energy: -530.951049 recalc. total energy: -530.951049 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 27482631 moves confirmed later: 31740716 all moves confirmed: 59223347 percent of confirmed moves: 7.402918 current total energy: -487.669310 recalc. total energy: -487.669310 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20787335 moves confirmed later: 22970180 all moves confirmed: 43757515 percent of confirmed moves: 5.469689 current total energy: -494.291468 recalc. total energy: -494.291468 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 31739708 moves confirmed later: 37047335 all moves confirmed: 68787043 percent of confirmed moves: 8.598380 current total energy: -490.181988 recalc. total energy: -490.181988 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 18016872 moves confirmed later: 19352207 all moves confirmed: 37369079 percent of confirmed moves: 4.671135 current total energy: -466.091882 recalc. total energy: -466.091882 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 33245868 moves confirmed later: 39162386 all moves confirmed: 72408254 percent of confirmed moves: 9.051032 current total energy: -457.339711 recalc. total energy: -457.339711 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17834114 moves confirmed later: 19121228 all moves confirmed: 36955342 percent of confirmed moves: 4.619418 current total energy: -493.075645 recalc. total energy: -493.075645 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21151806 moves confirmed later: 23442615 all moves confirmed: 44594421 percent of confirmed moves: 5.574303 current total energy: -370.263697 recalc. total energy: -370.263697 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 20214058 moves confirmed later: 22237404 all moves confirmed: 42451462 percent of confirmed moves: 5.306433 current total energy: -319.712133 recalc. total energy: -319.712133 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 34923719 moves confirmed later: 41302521 all moves confirmed: 76226240 percent of confirmed moves: 9.528280 current total energy: -83.604524 recalc. total energy: -83.604524 out arg RESULTS//1/siRNA_1_MMP8-d657d35e_01 Time of doing 8000000 iterations: 5245.457 seconds