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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/perfect_dsRNA-2121fa0f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/perfect_dsRNA-2121fa0f/inputs/seq.fa: 2 curr_seq: _UAGCAGCACGUAAAUAUUGGCG_ curr_seq: _CCAGUAUUUACGUGCUGCUGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAGCACGUAAAUAUUGGCG chainId: B, chainSeq: CCAGUAUUUACGUGCUGCUGAA 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 22 nucleotides chain B contains 22 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 44.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -112.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168002 (E_RNA) where: Base-Base interactions energy: -1.099 where: short stacking energy: -1.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.050567 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 60.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -243.286921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.286921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.286921 (E_RNA) where: Base-Base interactions energy: -115.625 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.195 local terms energy: -128.662366 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -236.079680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.079680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.079680 (E_RNA) where: Base-Base interactions energy: -114.256 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.041 local terms energy: -121.782663 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -21.776 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -210.673357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.673357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.673357 (E_RNA) where: Base-Base interactions energy: -76.186 where: short stacking energy: -75.536 Base-Backbone interact. energy: -0.064 local terms energy: -134.456087 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -248.131192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.131192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.131192 (E_RNA) where: Base-Base interactions energy: -133.755 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.484 local terms energy: -113.891661 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -14.004 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: 2 Temperature: 1.100000 Total energy: -180.816351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.816351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.816351 (E_RNA) where: Base-Base interactions energy: -71.720 where: short stacking energy: -64.396 Base-Backbone interact. energy: -0.295 local terms energy: -108.801457 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -7.349 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -174.003670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.003670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.003670 (E_RNA) where: Base-Base interactions energy: -72.287 where: short stacking energy: -72.287 Base-Backbone interact. energy: -0.189 local terms energy: -101.527115 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -156.017884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.017884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.017884 (E_RNA) where: Base-Base interactions energy: -57.270 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.227 local terms energy: -99.334900 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -158.439699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.439699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.439699 (E_RNA) where: Base-Base interactions energy: -62.679 where: short stacking energy: -48.801 Base-Backbone interact. energy: -0.458 local terms energy: -95.336473 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -146.105048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.105048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.105048 (E_RNA) where: Base-Base interactions energy: -55.159 where: short stacking energy: -54.964 Base-Backbone interact. energy: -0.042 local terms energy: -92.638142 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -131.299849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.299849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.299849 (E_RNA) where: Base-Base interactions energy: -44.624 where: short stacking energy: -40.706 Base-Backbone interact. energy: -0.642 local terms energy: -86.033388 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -272.712023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.712023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.712023 (E_RNA) where: Base-Base interactions energy: -133.531 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.426 local terms energy: -138.755719 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -26.477 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -245.797805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.797805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.797805 (E_RNA) where: Base-Base interactions energy: -111.743 where: short stacking energy: -90.932 Base-Backbone interact. energy: -0.212 local terms energy: -134.230547 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -240.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.199298 (E_RNA) where: Base-Base interactions energy: -124.075 where: short stacking energy: -84.786 Base-Backbone interact. energy: -0.084 local terms energy: -116.040354 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -248.700896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.700896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.700896 (E_RNA) where: Base-Base interactions energy: -130.283 where: short stacking energy: -90.177 Base-Backbone interact. energy: 1.102 local terms energy: -119.520026 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -20.129 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -207.286320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.286320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.286320 (E_RNA) where: Base-Base interactions energy: -100.592 where: short stacking energy: -61.310 Base-Backbone interact. energy: -0.379 local terms energy: -106.315403 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -172.720203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.720203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.720203 (E_RNA) where: Base-Base interactions energy: -69.289 where: short stacking energy: -69.015 Base-Backbone interact. energy: 0.026 local terms energy: -103.457614 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -187.041842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.041842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.041842 (E_RNA) where: Base-Base interactions energy: -86.681 where: short stacking energy: -59.739 Base-Backbone interact. energy: -1.319 local terms energy: -99.042143 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -146.379271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.379271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.379271 (E_RNA) where: Base-Base interactions energy: -54.571 where: short stacking energy: -45.359 Base-Backbone interact. energy: -1.306 local terms energy: -90.502369 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -141.743732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.743732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.743732 (E_RNA) where: Base-Base interactions energy: -44.535 where: short stacking energy: -38.992 Base-Backbone interact. energy: -0.059 local terms energy: -97.149806 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: 2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -143.866254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.866254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.866254 (E_RNA) where: Base-Base interactions energy: -44.150 where: short stacking energy: -38.812 Base-Backbone interact. energy: -0.481 local terms energy: -99.234670 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -264.544485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.544485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.544485 (E_RNA) where: Base-Base interactions energy: -135.968 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.324 local terms energy: -128.252615 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -267.669248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.669248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.669248 (E_RNA) where: Base-Base interactions energy: -144.951 where: short stacking energy: -82.132 Base-Backbone interact. energy: 0.558 local terms energy: -123.276346 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -14.519 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -266.611621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.611621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.611621 (E_RNA) where: Base-Base interactions energy: -146.723 where: short stacking energy: -89.996 Base-Backbone interact. energy: -0.967 local terms energy: -118.921661 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -259.172611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.172611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.172611 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.044 local terms energy: -117.224082 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -20.564 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -229.837952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.837952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.837952 (E_RNA) where: Base-Base interactions energy: -117.403 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.137 local terms energy: -112.297654 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -10.021 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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -183.441690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.441690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.441690 (E_RNA) where: Base-Base interactions energy: -74.882 where: short stacking energy: -50.572 Base-Backbone interact. energy: -0.390 local terms energy: -108.170422 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -10.186 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -162.392691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.392691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.392691 (E_RNA) where: Base-Base interactions energy: -68.047 where: short stacking energy: -36.124 Base-Backbone interact. energy: 0.622 local terms energy: -94.967487 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -14.672 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -153.563681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.563681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.563681 (E_RNA) where: Base-Base interactions energy: -64.000 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.779 local terms energy: -88.785323 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -3.041 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -162.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.207473 (E_RNA) where: Base-Base interactions energy: -82.718 where: short stacking energy: -34.635 Base-Backbone interact. energy: 0.204 local terms energy: -79.693532 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: 4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -127.865163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.865163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.865163 (E_RNA) where: Base-Base interactions energy: -35.300 where: short stacking energy: -35.300 Base-Backbone interact. energy: -0.514 local terms energy: -94.369272 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: 2.184 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -278.453045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.453045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.453045 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.268 local terms energy: -142.138248 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.666387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.666387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.666387 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -79.261 Base-Backbone interact. energy: 0.775 local terms energy: -119.511413 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -298.124782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.124782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.124782 (E_RNA) where: Base-Base interactions energy: -166.968 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.582 local terms energy: -130.575590 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -21.311 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -251.071333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.071333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.071333 (E_RNA) where: Base-Base interactions energy: -132.931 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.996 local terms energy: -117.144278 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -251.398334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.398334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.398334 (E_RNA) where: Base-Base interactions energy: -136.407 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.743 local terms energy: -114.248869 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -9.786 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: 5 Temperature: 1.150000 Total energy: -228.743507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.743507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.743507 (E_RNA) where: Base-Base interactions energy: -121.614 where: short stacking energy: -75.862 Base-Backbone interact. energy: 0.821 local terms energy: -107.950479 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -164.118028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.118028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.118028 (E_RNA) where: Base-Base interactions energy: -74.898 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.206 local terms energy: -89.013530 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -180.612313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.612313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.612313 (E_RNA) where: Base-Base interactions energy: -72.852 where: short stacking energy: -58.589 Base-Backbone interact. energy: 1.612 local terms energy: -109.372135 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -143.574364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.574364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.574364 (E_RNA) where: Base-Base interactions energy: -55.922 where: short stacking energy: -42.727 Base-Backbone interact. energy: -0.343 local terms energy: -87.309251 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: 7.289 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -143.414863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.414863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.414863 (E_RNA) where: Base-Base interactions energy: -56.042 where: short stacking energy: -45.332 Base-Backbone interact. energy: 2.445 local terms energy: -89.923698 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -295.538911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.538911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.538911 (E_RNA) where: Base-Base interactions energy: -158.573 where: short stacking energy: -93.423 Base-Backbone interact. energy: -0.811 local terms energy: -136.154002 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -21.780 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -304.977091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.977091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.977091 (E_RNA) where: Base-Base interactions energy: -183.431 where: short stacking energy: -94.874 Base-Backbone interact. energy: -1.255 local terms energy: -120.290290 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -304.547099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.547099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.547099 (E_RNA) where: Base-Base interactions energy: -180.502 where: short stacking energy: -108.094 Base-Backbone interact. energy: 0.357 local terms energy: -124.401651 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -245.259015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.259015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.259015 (E_RNA) where: Base-Base interactions energy: -126.610 where: short stacking energy: -76.160 Base-Backbone interact. energy: 0.600 local terms energy: -119.248710 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -19.532 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -278.686117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.686117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.686117 (E_RNA) where: Base-Base interactions energy: -163.269 where: short stacking energy: -82.262 Base-Backbone interact. energy: -1.323 local terms energy: -114.093392 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -10.786 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -245.519136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.519136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.519136 (E_RNA) where: Base-Base interactions energy: -138.858 where: short stacking energy: -61.039 Base-Backbone interact. energy: -0.313 local terms energy: -106.348310 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -8.289 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -180.627091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.627091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.627091 (E_RNA) where: Base-Base interactions energy: -77.642 where: short stacking energy: -42.703 Base-Backbone interact. energy: -0.655 local terms energy: -102.330321 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -151.379747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.379747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.379747 (E_RNA) where: Base-Base interactions energy: -57.116 where: short stacking energy: -51.292 Base-Backbone interact. energy: 0.830 local terms energy: -95.092794 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -140.842499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.842499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.842499 (E_RNA) where: Base-Base interactions energy: -49.404 where: short stacking energy: -42.200 Base-Backbone interact. energy: -0.550 local terms energy: -92.332862 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -126.251846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.251846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.251846 (E_RNA) where: Base-Base interactions energy: -41.152 where: short stacking energy: -39.509 Base-Backbone interact. energy: -0.220 local terms energy: -84.879371 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -304.257735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.257735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.257735 (E_RNA) where: Base-Base interactions energy: -171.913 where: short stacking energy: -101.619 Base-Backbone interact. energy: -0.189 local terms energy: -132.155914 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -17.335 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -333.704654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.704654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.704654 (E_RNA) where: Base-Base interactions energy: -187.100 where: short stacking energy: -87.931 Base-Backbone interact. energy: -0.185 local terms energy: -146.420288 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -294.652121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.652121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.652121 (E_RNA) where: Base-Base interactions energy: -157.340 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.632 local terms energy: -137.392348 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -322.981995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.981995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.981995 (E_RNA) where: Base-Base interactions energy: -207.010 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.242 local terms energy: -115.729717 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -244.410305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.410305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.410305 (E_RNA) where: Base-Base interactions energy: -133.662 where: short stacking energy: -65.772 Base-Backbone interact. energy: -0.898 local terms energy: -109.849874 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -274.201780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.201780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.201780 (E_RNA) where: Base-Base interactions energy: -158.875 where: short stacking energy: -96.031 Base-Backbone interact. energy: -0.806 local terms energy: -114.520616 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -217.920163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.920163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.920163 (E_RNA) where: Base-Base interactions energy: -112.222 where: short stacking energy: -61.081 Base-Backbone interact. energy: -0.082 local terms energy: -105.616251 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -153.849550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.849550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.849550 (E_RNA) where: Base-Base interactions energy: -64.900 where: short stacking energy: -51.612 Base-Backbone interact. energy: -0.460 local terms energy: -88.489805 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -132.056990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.056990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.056990 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -43.105 Base-Backbone interact. energy: 0.749 local terms energy: -79.979900 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: 0.731 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: 7 Temperature: 1.350000 Total energy: -144.829359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.829359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.829359 (E_RNA) where: Base-Base interactions energy: -48.560 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.066 local terms energy: -96.203511 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -5.806 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -357.482789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.482789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.482789 (E_RNA) where: Base-Base interactions energy: -214.007 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.008 local terms energy: -143.467611 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -32.105 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -283.223278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.223278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.223278 (E_RNA) where: Base-Base interactions energy: -158.398 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.127 local terms energy: -124.792075 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -361.968691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.968691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.968691 (E_RNA) where: Base-Base interactions energy: -227.417 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.821 local terms energy: -133.730712 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -277.302600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.302600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.302600 (E_RNA) where: Base-Base interactions energy: -165.358 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.223 local terms energy: -112.196471 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -288.004266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.004266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.004266 (E_RNA) where: Base-Base interactions energy: -155.104 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.821 local terms energy: -132.701587 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -310.796671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.796671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.796671 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.066 local terms energy: -111.951380 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -204.160895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.160895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.160895 (E_RNA) where: Base-Base interactions energy: -101.476 where: short stacking energy: -63.720 Base-Backbone interact. energy: -1.368 local terms energy: -101.990265 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -150.830084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.830084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.830084 (E_RNA) where: Base-Base interactions energy: -52.898 where: short stacking energy: -31.145 Base-Backbone interact. energy: -0.712 local terms energy: -97.219567 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: 0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -139.061639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.061639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.061639 (E_RNA) where: Base-Base interactions energy: -41.126 where: short stacking energy: -38.130 Base-Backbone interact. energy: 0.481 local terms energy: -98.416950 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -142.131982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.131982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.131982 (E_RNA) where: Base-Base interactions energy: -56.461 where: short stacking energy: -50.694 Base-Backbone interact. energy: 0.574 local terms energy: -86.245437 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: 0.602 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -364.121211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.121211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.121211 (E_RNA) where: Base-Base interactions energy: -225.686 where: short stacking energy: -125.556 Base-Backbone interact. energy: -0.120 local terms energy: -138.315579 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -387.814627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.814627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.814627 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -93.079 Base-Backbone interact. energy: -0.481 local terms energy: -139.296946 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -284.071042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.071042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.071042 (E_RNA) where: Base-Base interactions energy: -167.442 where: short stacking energy: -96.967 Base-Backbone interact. energy: 0.248 local terms energy: -116.877113 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -286.129364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.129364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.129364 (E_RNA) where: Base-Base interactions energy: -167.390 where: short stacking energy: -87.919 Base-Backbone interact. energy: 1.912 local terms energy: -120.651292 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -239.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.355250 (E_RNA) where: Base-Base interactions energy: -136.219 where: short stacking energy: -63.676 Base-Backbone interact. energy: -1.232 local terms energy: -102.743244 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -320.362732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.362732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.362732 (E_RNA) where: Base-Base interactions energy: -193.015 where: short stacking energy: -86.701 Base-Backbone interact. energy: -2.583 local terms energy: -124.765606 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -20.564 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: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -206.755856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.755856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.755856 (E_RNA) where: Base-Base interactions energy: -112.647 where: short stacking energy: -52.484 Base-Backbone interact. energy: -0.750 local terms energy: -94.621129 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -170.330938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.330938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.330938 (E_RNA) where: Base-Base interactions energy: -66.356 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.110 local terms energy: -103.864863 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -3.870 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -150.113152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.113152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.113152 (E_RNA) where: Base-Base interactions energy: -49.343 where: short stacking energy: -43.399 Base-Backbone interact. energy: 0.656 local terms energy: -101.851957 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -124.984726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.984726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.984726 (E_RNA) where: Base-Base interactions energy: -47.228 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.419 local terms energy: -77.338022 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -432.796411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.796411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.796411 (E_RNA) where: Base-Base interactions energy: -287.729 where: short stacking energy: -117.288 Base-Backbone interact. energy: 0.045 local terms energy: -145.112371 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -34.198 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -338.510175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.510175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.510175 (E_RNA) where: Base-Base interactions energy: -199.170 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.328 local terms energy: -139.630070 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -292.173958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.173958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.173958 (E_RNA) where: Base-Base interactions energy: -168.686 where: short stacking energy: -90.036 Base-Backbone interact. energy: -0.220 local terms energy: -123.267882 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -320.241386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.241386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.241386 (E_RNA) where: Base-Base interactions energy: -186.539 where: short stacking energy: -104.396 Base-Backbone interact. energy: -0.174 local terms energy: -133.527774 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -336.603630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.603630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.603630 (E_RNA) where: Base-Base interactions energy: -206.355 where: short stacking energy: -94.190 Base-Backbone interact. energy: -0.038 local terms energy: -130.210335 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -199.768139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.768139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.768139 (E_RNA) where: Base-Base interactions energy: -83.154 where: short stacking energy: -67.040 Base-Backbone interact. energy: -1.110 local terms energy: -115.503455 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -179.252106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.252106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.252106 (E_RNA) where: Base-Base interactions energy: -80.134 where: short stacking energy: -69.349 Base-Backbone interact. energy: -1.453 local terms energy: -98.127272 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -148.596328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.596328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.596328 (E_RNA) where: Base-Base interactions energy: -61.617 where: short stacking energy: -46.283 Base-Backbone interact. energy: -1.438 local terms energy: -85.541002 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -143.005485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.005485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.005485 (E_RNA) where: Base-Base interactions energy: -62.322 where: short stacking energy: -34.358 Base-Backbone interact. energy: 3.504 local terms energy: -84.187809 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: 5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -126.468958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.468958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.468958 (E_RNA) where: Base-Base interactions energy: -49.395 where: short stacking energy: -32.552 Base-Backbone interact. energy: -1.497 local terms energy: -75.576686 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: 7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -418.962245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.962245 (E_RNA) where: Base-Base interactions energy: -281.683 where: short stacking energy: -124.812 Base-Backbone interact. energy: -1.153 local terms energy: -136.126382 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -31.602 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -324.260716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.260716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.260716 (E_RNA) where: Base-Base interactions energy: -188.668 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.188 local terms energy: -135.405081 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -338.484605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.484605 (E_RNA) where: Base-Base interactions energy: -215.778 where: short stacking energy: -96.729 Base-Backbone interact. energy: 0.121 local terms energy: -122.827395 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -18.693 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -343.034136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.034136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.034136 (E_RNA) where: Base-Base interactions energy: -210.556 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.854 local terms energy: -131.624154 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -312.768839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.768839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.768839 (E_RNA) where: Base-Base interactions energy: -194.667 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.608 local terms energy: -117.494252 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -206.271894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.271894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.271894 (E_RNA) where: Base-Base interactions energy: -104.070 where: short stacking energy: -61.709 Base-Backbone interact. energy: 0.956 local terms energy: -104.571242 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -163.784786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.784786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.784786 (E_RNA) where: Base-Base interactions energy: -69.742 where: short stacking energy: -51.171 Base-Backbone interact. energy: -2.726 local terms energy: -91.317254 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -149.686928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.686928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.686928 (E_RNA) where: Base-Base interactions energy: -52.007 where: short stacking energy: -47.397 Base-Backbone interact. energy: -0.587 local terms energy: -97.092942 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -144.378006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.378006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.378006 (E_RNA) where: Base-Base interactions energy: -61.510 where: short stacking energy: -38.888 Base-Backbone interact. energy: -0.474 local terms energy: -82.394270 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -138.623596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.623596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.623596 (E_RNA) where: Base-Base interactions energy: -50.057 where: short stacking energy: -33.833 Base-Backbone interact. energy: 0.779 local terms energy: -89.972604 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -446.003819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.003819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.003819 (E_RNA) where: Base-Base interactions energy: -296.555 where: short stacking energy: -120.983 Base-Backbone interact. energy: -1.038 local terms energy: -148.410604 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -27.514 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -327.639211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.639211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.639211 (E_RNA) where: Base-Base interactions energy: -191.284 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.118 local terms energy: -137.541307 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -28.398 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: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -366.490604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.490604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.490604 (E_RNA) where: Base-Base interactions energy: -239.830 where: short stacking energy: -108.753 Base-Backbone interact. energy: 1.793 local terms energy: -128.453743 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -320.398019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.398019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.398019 (E_RNA) where: Base-Base interactions energy: -203.215 where: short stacking energy: -99.569 Base-Backbone interact. energy: -0.715 local terms energy: -116.468021 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -286.214393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.214393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.214393 (E_RNA) where: Base-Base interactions energy: -178.225 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.183 local terms energy: -107.806711 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -184.908706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.908706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.908706 (E_RNA) where: Base-Base interactions energy: -96.336 where: short stacking energy: -34.921 Base-Backbone interact. energy: 2.210 local terms energy: -90.783422 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -21.498 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -191.818506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.818506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.818506 (E_RNA) where: Base-Base interactions energy: -92.126 where: short stacking energy: -48.587 Base-Backbone interact. energy: -0.896 local terms energy: -98.796596 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -145.659836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.659836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.659836 (E_RNA) where: Base-Base interactions energy: -47.664 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.848 local terms energy: -97.147962 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -160.420909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.420909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.420909 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.664 local terms energy: -97.446505 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -143.437853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.437853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.437853 (E_RNA) where: Base-Base interactions energy: -50.407 where: short stacking energy: -34.911 Base-Backbone interact. energy: -0.179 local terms energy: -92.851925 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: 3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -457.378835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.378835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.378835 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.362 local terms energy: -145.419525 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -385.159898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.159898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.159898 (E_RNA) where: Base-Base interactions energy: -247.092 where: short stacking energy: -113.791 Base-Backbone interact. energy: -1.082 local terms energy: -136.985298 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -326.229187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.229187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.229187 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.203 local terms energy: -124.083234 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -306.504499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.504499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.504499 (E_RNA) where: Base-Base interactions energy: -192.520 where: short stacking energy: -98.267 Base-Backbone interact. energy: -1.445 local terms energy: -112.539325 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -303.726780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.726780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.726780 (E_RNA) where: Base-Base interactions energy: -186.163 where: short stacking energy: -87.802 Base-Backbone interact. energy: -0.290 local terms energy: -117.290349 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -230.236390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.236390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.236390 (E_RNA) where: Base-Base interactions energy: -113.104 where: short stacking energy: -81.989 Base-Backbone interact. energy: -0.317 local terms energy: -116.815312 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -21.286 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -175.977464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.977464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.977464 (E_RNA) where: Base-Base interactions energy: -70.436 where: short stacking energy: -53.249 Base-Backbone interact. energy: -1.831 local terms energy: -103.711175 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -218.194151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.194151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.194151 (E_RNA) where: Base-Base interactions energy: -125.674 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.728 local terms energy: -94.147381 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -143.317070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.317070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.317070 (E_RNA) where: Base-Base interactions energy: -48.148 where: short stacking energy: -48.148 Base-Backbone interact. energy: -0.314 local terms energy: -95.098895 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -136.901204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.901204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.901204 (E_RNA) where: Base-Base interactions energy: -51.554 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.580 local terms energy: -84.766953 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -454.966373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.966373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.966373 (E_RNA) where: Base-Base interactions energy: -303.252 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.079 local terms energy: -151.635210 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -399.579876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.579876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579876 (E_RNA) where: Base-Base interactions energy: -260.338 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.191 local terms energy: -139.050277 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -331.506876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.506876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.506876 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.453 local terms energy: -121.616441 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -290.933575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.933575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.933575 (E_RNA) where: Base-Base interactions energy: -174.688 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.407 local terms energy: -115.838033 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -305.921268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.921268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.921268 (E_RNA) where: Base-Base interactions energy: -186.600 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.206 local terms energy: -121.226481 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -21.602 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -208.631406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.631406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.631406 (E_RNA) where: Base-Base interactions energy: -108.151 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.928 local terms energy: -99.552708 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -240.914191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.914191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.914191 (E_RNA) where: Base-Base interactions energy: -122.099 where: short stacking energy: -65.096 Base-Backbone interact. energy: 1.108 local terms energy: -120.662473 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -161.570071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.570071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.570071 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.559 local terms energy: -99.209154 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -152.732409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.732409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.732409 (E_RNA) where: Base-Base interactions energy: -67.726 where: short stacking energy: -62.596 Base-Backbone interact. energy: 2.850 local terms energy: -87.856399 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -6.534 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: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -128.551784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.551784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.551784 (E_RNA) where: Base-Base interactions energy: -45.200 where: short stacking energy: -33.339 Base-Backbone interact. energy: 2.583 local terms energy: -85.934609 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -443.101280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.101280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.101280 (E_RNA) where: Base-Base interactions energy: -310.925 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.224 local terms energy: -131.952601 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -35.542 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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -393.942889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.942889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.942889 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.055 local terms energy: -139.062756 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -32.563 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -363.227251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.227251 (E_RNA) where: Base-Base interactions energy: -225.669 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.138 local terms energy: -137.420407 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -323.150674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.150674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.150674 (E_RNA) where: Base-Base interactions energy: -188.994 where: short stacking energy: -96.769 Base-Backbone interact. energy: -0.723 local terms energy: -133.433459 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -241.714333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.714333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.714333 (E_RNA) where: Base-Base interactions energy: -136.221 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.505 local terms energy: -104.988030 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -8.099 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -232.569305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.569305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.569305 (E_RNA) where: Base-Base interactions energy: -128.896 where: short stacking energy: -79.080 Base-Backbone interact. energy: -0.152 local terms energy: -103.521901 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -183.919691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.919691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.919691 (E_RNA) where: Base-Base interactions energy: -80.154 where: short stacking energy: -45.362 Base-Backbone interact. energy: -1.858 local terms energy: -101.907877 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -180.207638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.207638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.207638 (E_RNA) where: Base-Base interactions energy: -73.647 where: short stacking energy: -52.020 Base-Backbone interact. energy: 0.245 local terms energy: -106.805543 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -9.388 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -133.907513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.907513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.907513 (E_RNA) where: Base-Base interactions energy: -42.104 where: short stacking energy: -23.939 Base-Backbone interact. energy: 0.493 local terms energy: -92.822313 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -141.665027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.665027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.665027 (E_RNA) where: Base-Base interactions energy: -62.388 where: short stacking energy: -42.177 Base-Backbone interact. energy: 4.573 local terms energy: -83.850131 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -433.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.091886 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -122.807 Base-Backbone interact. energy: -1.333 local terms energy: -127.209625 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -402.561711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.561711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.561711 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.002 local terms energy: -147.952316 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -338.753995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.753995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.753995 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.174 local terms energy: -138.454271 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -21.100 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: 16 Temperature: 1.050000 Total energy: -316.508582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.508582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.508582 (E_RNA) where: Base-Base interactions energy: -189.319 where: short stacking energy: -101.702 Base-Backbone interact. energy: -0.651 local terms energy: -126.538485 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -26.070 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: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -248.901455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.901455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.901455 (E_RNA) where: Base-Base interactions energy: -132.778 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.017 local terms energy: -116.106285 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -18.021 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -210.026107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.026107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.026107 (E_RNA) where: Base-Base interactions energy: -119.412 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.853 local terms energy: -89.760983 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -219.470820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.470820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.470820 (E_RNA) where: Base-Base interactions energy: -111.770 where: short stacking energy: -72.460 Base-Backbone interact. energy: -0.891 local terms energy: -106.810170 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -20.583 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -151.712948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.712948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.712948 (E_RNA) where: Base-Base interactions energy: -47.739 where: short stacking energy: -44.183 Base-Backbone interact. energy: -0.512 local terms energy: -103.502490 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -149.514551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.514551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.514551 (E_RNA) where: Base-Base interactions energy: -54.312 where: short stacking energy: -35.864 Base-Backbone interact. energy: -0.807 local terms energy: -94.396001 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: 3.657 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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -144.172123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.172123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.172123 (E_RNA) where: Base-Base interactions energy: -68.295 where: short stacking energy: -32.381 Base-Backbone interact. energy: -1.486 local terms energy: -74.391036 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: 7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -439.325631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.325631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.325631 (E_RNA) where: Base-Base interactions energy: -301.264 where: short stacking energy: -112.014 Base-Backbone interact. energy: -1.144 local terms energy: -136.917868 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -398.964847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.964847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.964847 (E_RNA) where: Base-Base interactions energy: -251.408 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.257 local terms energy: -147.299508 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -358.815175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.815175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.815175 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.356 local terms energy: -133.856708 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -306.658816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.658816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.658816 (E_RNA) where: Base-Base interactions energy: -183.340 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.276 local terms energy: -123.042629 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -265.430536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.430536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.430536 (E_RNA) where: Base-Base interactions energy: -163.533 where: short stacking energy: -77.745 Base-Backbone interact. energy: -1.952 local terms energy: -99.945531 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -14.988 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -223.981751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.981751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.981751 (E_RNA) where: Base-Base interactions energy: -121.707 where: short stacking energy: -66.598 Base-Backbone interact. energy: 2.540 local terms energy: -104.814621 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -175.651037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.651037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.651037 (E_RNA) where: Base-Base interactions energy: -79.733 where: short stacking energy: -48.863 Base-Backbone interact. energy: 0.344 local terms energy: -96.262331 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -143.861147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.861147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.861147 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -50.012 Base-Backbone interact. energy: -0.089 local terms energy: -89.295398 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -133.507225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.507225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.507225 (E_RNA) where: Base-Base interactions energy: -62.186 where: short stacking energy: -44.496 Base-Backbone interact. energy: 6.086 local terms energy: -77.759844 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: 4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -132.182665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.182665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.182665 (E_RNA) where: Base-Base interactions energy: -55.546 where: short stacking energy: -43.142 Base-Backbone interact. energy: -1.233 local terms energy: -75.403819 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -442.430322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.430322 (E_RNA) where: Base-Base interactions energy: -296.934 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.133 local terms energy: -145.363349 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -383.873042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.873042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.873042 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -118.078 Base-Backbone interact. energy: -0.567 local terms energy: -130.190372 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -33.623 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -372.765989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.765989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.765989 (E_RNA) where: Base-Base interactions energy: -243.571 where: short stacking energy: -115.123 Base-Backbone interact. energy: 0.240 local terms energy: -129.435256 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -343.232311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.232311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.232311 (E_RNA) where: Base-Base interactions energy: -220.228 where: short stacking energy: -108.461 Base-Backbone interact. energy: -0.435 local terms energy: -124.419384 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -285.964334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.964334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.964334 (E_RNA) where: Base-Base interactions energy: -159.481 where: short stacking energy: -81.343 Base-Backbone interact. energy: 0.380 local terms energy: -126.863087 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -238.167043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.167043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.167043 (E_RNA) where: Base-Base interactions energy: -119.149 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.188 local terms energy: -119.138954 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -162.400308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.400308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.400308 (E_RNA) where: Base-Base interactions energy: -58.566 where: short stacking energy: -46.134 Base-Backbone interact. energy: 0.441 local terms energy: -104.275056 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -144.151961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.151961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.151961 (E_RNA) where: Base-Base interactions energy: -46.441 where: short stacking energy: -40.287 Base-Backbone interact. energy: -1.438 local terms energy: -96.272573 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -147.188228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.188228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.188228 (E_RNA) where: Base-Base interactions energy: -61.041 where: short stacking energy: -38.174 Base-Backbone interact. energy: -0.225 local terms energy: -85.921643 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -145.214648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.214648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.214648 (E_RNA) where: Base-Base interactions energy: -59.047 where: short stacking energy: -44.377 Base-Backbone interact. energy: -0.650 local terms energy: -85.518159 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: 5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -452.667284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.667284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.667284 (E_RNA) where: Base-Base interactions energy: -303.107 where: short stacking energy: -126.161 Base-Backbone interact. energy: -1.197 local terms energy: -148.363432 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -393.886379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.886379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.886379 (E_RNA) where: Base-Base interactions energy: -255.762 where: short stacking energy: -116.884 Base-Backbone interact. energy: -1.239 local terms energy: -136.885712 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -419.977080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.977080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.977080 (E_RNA) where: Base-Base interactions energy: -276.349 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.538 local terms energy: -143.090671 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -353.806146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.806146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.806146 (E_RNA) where: Base-Base interactions energy: -226.405 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.360 local terms energy: -127.041208 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -27.195 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -298.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.047498 (E_RNA) where: Base-Base interactions energy: -178.890 where: short stacking energy: -88.453 Base-Backbone interact. energy: 0.789 local terms energy: -119.946749 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -254.268772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.268772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.268772 (E_RNA) where: Base-Base interactions energy: -153.808 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.971 local terms energy: -99.489952 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -13.869 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -196.825583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.825583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.825583 (E_RNA) where: Base-Base interactions energy: -101.343 where: short stacking energy: -65.640 Base-Backbone interact. energy: 1.357 local terms energy: -96.840251 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -6.173 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -158.429614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.429614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.429614 (E_RNA) where: Base-Base interactions energy: -63.944 where: short stacking energy: -50.922 Base-Backbone interact. energy: 2.475 local terms energy: -96.960265 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -151.343963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.343963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.343963 (E_RNA) where: Base-Base interactions energy: -50.011 where: short stacking energy: -42.828 Base-Backbone interact. energy: 1.072 local terms energy: -102.404628 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -144.485827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.485827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.485827 (E_RNA) where: Base-Base interactions energy: -66.576 where: short stacking energy: -38.271 Base-Backbone interact. energy: 1.254 local terms energy: -79.163805 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -461.345485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.345485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.345485 (E_RNA) where: Base-Base interactions energy: -309.037 where: short stacking energy: -126.509 Base-Backbone interact. energy: -1.420 local terms energy: -150.888979 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -391.728805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.728805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.728805 (E_RNA) where: Base-Base interactions energy: -249.635 where: short stacking energy: -118.442 Base-Backbone interact. energy: 0.465 local terms energy: -142.558568 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -437.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.469774 (E_RNA) where: Base-Base interactions energy: -292.214 where: short stacking energy: -118.143 Base-Backbone interact. energy: 0.068 local terms energy: -145.324057 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -29.621 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -347.163548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.163548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.163548 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -92.756 Base-Backbone interact. energy: -2.352 local terms energy: -130.146582 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -20.585 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: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -330.927333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.927333 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -87.238 Base-Backbone interact. energy: -0.802 local terms energy: -122.947160 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -211.889614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.889614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.889614 (E_RNA) where: Base-Base interactions energy: -116.358 where: short stacking energy: -76.383 Base-Backbone interact. energy: 0.208 local terms energy: -95.739582 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -189.688313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.688313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.688313 (E_RNA) where: Base-Base interactions energy: -86.648 where: short stacking energy: -59.563 Base-Backbone interact. energy: 1.081 local terms energy: -104.120676 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -182.716059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.716059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.716059 (E_RNA) where: Base-Base interactions energy: -78.458 where: short stacking energy: -56.979 Base-Backbone interact. energy: -0.288 local terms energy: -103.969972 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -147.647030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.647030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.647030 (E_RNA) where: Base-Base interactions energy: -56.790 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.481 local terms energy: -90.391050 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: 3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -138.432747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.432747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.432747 (E_RNA) where: Base-Base interactions energy: -46.028 where: short stacking energy: -34.998 Base-Backbone interact. energy: -2.044 local terms energy: -90.361346 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -459.594586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.594586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.594586 (E_RNA) where: Base-Base interactions energy: -312.012 where: short stacking energy: -131.329 Base-Backbone interact. energy: -1.533 local terms energy: -146.050119 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -36.038 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -459.894627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.894627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.894627 (E_RNA) where: Base-Base interactions energy: -312.378 where: short stacking energy: -123.515 Base-Backbone interact. energy: -0.582 local terms energy: -146.934363 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -378.320608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.320608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.320608 (E_RNA) where: Base-Base interactions energy: -234.663 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.700 local terms energy: -142.958123 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -346.682396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.682396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.682396 (E_RNA) where: Base-Base interactions energy: -220.197 where: short stacking energy: -96.822 Base-Backbone interact. energy: -0.458 local terms energy: -127.052247 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -336.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.107788 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.673 local terms energy: -122.355376 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -229.365280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.365280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.365280 (E_RNA) where: Base-Base interactions energy: -119.181 where: short stacking energy: -76.352 Base-Backbone interact. energy: -1.323 local terms energy: -108.861055 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -10.552 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -167.069256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.069256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.069256 (E_RNA) where: Base-Base interactions energy: -81.743 where: short stacking energy: -54.142 Base-Backbone interact. energy: 2.182 local terms energy: -88.306421 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -174.091542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.091542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.091542 (E_RNA) where: Base-Base interactions energy: -87.842 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.671 local terms energy: -85.578620 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -152.170069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.170069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.170069 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.080 local terms energy: -80.491788 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -148.958007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.958007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.958007 (E_RNA) where: Base-Base interactions energy: -56.472 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.034 local terms energy: -93.251600 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -467.251746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.251746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.251746 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.906 local terms energy: -152.236478 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -34.881 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -442.411135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.411135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411135 (E_RNA) where: Base-Base interactions energy: -311.350 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.046 local terms energy: -131.015414 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -36.280 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: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -373.832168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.832168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.832168 (E_RNA) where: Base-Base interactions energy: -243.298 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.262 local terms energy: -130.272579 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -26.762 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -364.704219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.704219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.704219 (E_RNA) where: Base-Base interactions energy: -226.425 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.169 local terms energy: -138.109914 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -34.748 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -354.152081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.152081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.152081 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -110.107 Base-Backbone interact. energy: 0.258 local terms energy: -128.105515 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -227.790786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.790786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.790786 (E_RNA) where: Base-Base interactions energy: -121.823 where: short stacking energy: -69.338 Base-Backbone interact. energy: 0.103 local terms energy: -106.070286 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -152.366024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.366024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.366024 (E_RNA) where: Base-Base interactions energy: -61.460 where: short stacking energy: -40.568 Base-Backbone interact. energy: -0.545 local terms energy: -90.360746 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: 1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -160.729472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.729472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.729472 (E_RNA) where: Base-Base interactions energy: -59.409 where: short stacking energy: -42.112 Base-Backbone interact. energy: -0.350 local terms energy: -100.970379 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -189.822767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.822767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.822767 (E_RNA) where: Base-Base interactions energy: -86.579 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.427 local terms energy: -102.816805 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: 0.938 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -151.118497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.118497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.118497 (E_RNA) where: Base-Base interactions energy: -57.662 where: short stacking energy: -49.534 Base-Backbone interact. energy: 1.099 local terms energy: -94.556087 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.244 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -456.535496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.535496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.535496 (E_RNA) where: Base-Base interactions energy: -322.612 where: short stacking energy: -111.627 Base-Backbone interact. energy: -1.114 local terms energy: -132.809707 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -14.409 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: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -431.538958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.538958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.538958 (E_RNA) where: Base-Base interactions energy: -282.979 where: short stacking energy: -116.787 Base-Backbone interact. energy: -1.711 local terms energy: -146.849218 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -32.656 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: 23 Temperature: 1.000000 Total energy: -380.797764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797764 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -108.336 Base-Backbone interact. energy: -0.278 local terms energy: -135.706476 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -29.376 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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -350.781083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.781083 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.929 local terms energy: -121.515616 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -19.549 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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -352.083739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.083739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.083739 (E_RNA) where: Base-Base interactions energy: -228.446 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.272 local terms energy: -123.365557 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -222.993033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.993033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.993033 (E_RNA) where: Base-Base interactions energy: -119.919 where: short stacking energy: -68.490 Base-Backbone interact. energy: 0.336 local terms energy: -103.409830 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -164.496034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.496034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.496034 (E_RNA) where: Base-Base interactions energy: -77.295 where: short stacking energy: -46.590 Base-Backbone interact. energy: -1.107 local terms energy: -86.093379 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -155.101904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.101904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.101904 (E_RNA) where: Base-Base interactions energy: -62.666 where: short stacking energy: -44.514 Base-Backbone interact. energy: -2.044 local terms energy: -90.392212 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -163.622761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.622761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.622761 (E_RNA) where: Base-Base interactions energy: -80.145 where: short stacking energy: -49.700 Base-Backbone interact. energy: -1.116 local terms energy: -82.361963 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: 0.723 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -151.049330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.049330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.049330 (E_RNA) where: Base-Base interactions energy: -66.093 where: short stacking energy: -56.736 Base-Backbone interact. energy: -0.270 local terms energy: -88.895351 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -466.726308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.726308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726308 (E_RNA) where: Base-Base interactions energy: -327.980 where: short stacking energy: -119.644 Base-Backbone interact. energy: 0.061 local terms energy: -138.806569 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -427.033504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.033504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.033504 (E_RNA) where: Base-Base interactions energy: -294.586 where: short stacking energy: -112.244 Base-Backbone interact. energy: -2.207 local terms energy: -130.239983 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -384.228327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.228327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.228327 (E_RNA) where: Base-Base interactions energy: -245.353 where: short stacking energy: -112.828 Base-Backbone interact. energy: -0.904 local terms energy: -137.972103 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -333.813319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.813319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.813319 (E_RNA) where: Base-Base interactions energy: -208.028 where: short stacking energy: -106.740 Base-Backbone interact. energy: -1.153 local terms energy: -124.633221 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -350.250894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.250894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.250894 (E_RNA) where: Base-Base interactions energy: -216.776 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.275 local terms energy: -133.199828 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -26.402 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -243.860229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.860229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.860229 (E_RNA) where: Base-Base interactions energy: -145.327 where: short stacking energy: -68.346 Base-Backbone interact. energy: -1.132 local terms energy: -97.402032 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -173.683000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.683000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.683000 (E_RNA) where: Base-Base interactions energy: -63.409 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.062 local terms energy: -111.769865 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -149.772350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.772350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.772350 (E_RNA) where: Base-Base interactions energy: -64.970 where: short stacking energy: -48.203 Base-Backbone interact. energy: -0.739 local terms energy: -84.398283 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -145.546934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.546934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.546934 (E_RNA) where: Base-Base interactions energy: -50.062 where: short stacking energy: -46.131 Base-Backbone interact. energy: 0.050 local terms energy: -95.535452 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -124.969992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.969992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.969992 (E_RNA) where: Base-Base interactions energy: -48.906 where: short stacking energy: -40.713 Base-Backbone interact. energy: 0.294 local terms energy: -76.357533 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: 9.092 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -478.662375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.662375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.662375 (E_RNA) where: Base-Base interactions energy: -334.806 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.687 local terms energy: -143.168819 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -442.821406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.821406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.821406 (E_RNA) where: Base-Base interactions energy: -297.422 where: short stacking energy: -114.762 Base-Backbone interact. energy: -1.177 local terms energy: -144.221742 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -370.458892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.458892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.458892 (E_RNA) where: Base-Base interactions energy: -232.410 where: short stacking energy: -110.942 Base-Backbone interact. energy: 0.224 local terms energy: -138.272811 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -328.334246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.334246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.334246 (E_RNA) where: Base-Base interactions energy: -210.863 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.820 local terms energy: -116.651052 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -338.776301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.776301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.776301 (E_RNA) where: Base-Base interactions energy: -219.549 where: short stacking energy: -98.278 Base-Backbone interact. energy: -0.465 local terms energy: -118.761971 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -23.460 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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -275.681267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.681267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.681267 (E_RNA) where: Base-Base interactions energy: -181.284 where: short stacking energy: -66.366 Base-Backbone interact. energy: 0.006 local terms energy: -94.403358 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -204.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.779855 (E_RNA) where: Base-Base interactions energy: -93.616 where: short stacking energy: -65.036 Base-Backbone interact. energy: -1.275 local terms energy: -109.888842 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -157.719231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.719231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.719231 (E_RNA) where: Base-Base interactions energy: -67.236 where: short stacking energy: -60.831 Base-Backbone interact. energy: 2.061 local terms energy: -92.544169 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -198.376016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.376016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.376016 (E_RNA) where: Base-Base interactions energy: -95.330 where: short stacking energy: -55.945 Base-Backbone interact. energy: -0.366 local terms energy: -102.679722 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -131.560235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.560235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.560235 (E_RNA) where: Base-Base interactions energy: -37.405 where: short stacking energy: -37.641 Base-Backbone interact. energy: 3.087 local terms energy: -98.293654 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -448.568640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.568640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.568640 (E_RNA) where: Base-Base interactions energy: -292.008 where: short stacking energy: -122.634 Base-Backbone interact. energy: -1.128 local terms energy: -155.432454 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -496.605784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.605784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.605784 (E_RNA) where: Base-Base interactions energy: -349.510 where: short stacking energy: -141.293 Base-Backbone interact. energy: -0.224 local terms energy: -146.871769 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -367.344638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.344638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344638 (E_RNA) where: Base-Base interactions energy: -234.602 where: short stacking energy: -120.462 Base-Backbone interact. energy: 1.373 local terms energy: -134.115359 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -396.187919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.187919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.187919 (E_RNA) where: Base-Base interactions energy: -268.841 where: short stacking energy: -94.256 Base-Backbone interact. energy: -0.720 local terms energy: -126.627719 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -19.778 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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -358.031363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.031363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.031363 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -103.888 Base-Backbone interact. energy: 1.477 local terms energy: -126.809870 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.032 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: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -292.758056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.758056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.758056 (E_RNA) where: Base-Base interactions energy: -178.584 where: short stacking energy: -74.391 Base-Backbone interact. energy: 1.081 local terms energy: -115.356749 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -222.948354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.948354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.948354 (E_RNA) where: Base-Base interactions energy: -124.601 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.671 local terms energy: -97.676545 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -165.379680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.379680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.379680 (E_RNA) where: Base-Base interactions energy: -61.344 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.251 local terms energy: -103.785395 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.777 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -202.331670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.331670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.331670 (E_RNA) where: Base-Base interactions energy: -98.753 where: short stacking energy: -50.288 Base-Backbone interact. energy: 0.050 local terms energy: -103.628407 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -136.324161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.324161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.324161 (E_RNA) where: Base-Base interactions energy: -66.516 where: short stacking energy: -24.773 Base-Backbone interact. energy: 3.001 local terms energy: -72.809081 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -14.746 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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -447.123307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.123307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.123307 (E_RNA) where: Base-Base interactions energy: -298.987 where: short stacking energy: -127.759 Base-Backbone interact. energy: 0.458 local terms energy: -148.593695 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -490.708884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.708884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708884 (E_RNA) where: Base-Base interactions energy: -348.037 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.303 local terms energy: -142.471253 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -376.740625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.740625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.740625 (E_RNA) where: Base-Base interactions energy: -240.916 where: short stacking energy: -121.369 Base-Backbone interact. energy: 0.175 local terms energy: -136.094149 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -386.556696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.556696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.556696 (E_RNA) where: Base-Base interactions energy: -248.607 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.614 local terms energy: -137.336285 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -389.680978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.680978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.680978 (E_RNA) where: Base-Base interactions energy: -278.371 where: short stacking energy: -98.866 Base-Backbone interact. energy: -0.400 local terms energy: -110.910051 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -307.368547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.368547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.368547 (E_RNA) where: Base-Base interactions energy: -198.674 where: short stacking energy: -77.961 Base-Backbone interact. energy: -2.046 local terms energy: -106.649009 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -208.274682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.274682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.274682 (E_RNA) where: Base-Base interactions energy: -129.470 where: short stacking energy: -63.531 Base-Backbone interact. energy: -0.488 local terms energy: -78.317163 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -234.794086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.794086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.794086 (E_RNA) where: Base-Base interactions energy: -126.321 where: short stacking energy: -65.640 Base-Backbone interact. energy: 0.598 local terms energy: -109.071454 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -130.798209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.798209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.798209 (E_RNA) where: Base-Base interactions energy: -53.172 where: short stacking energy: -47.532 Base-Backbone interact. energy: -0.328 local terms energy: -77.298619 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: 3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -138.789395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.789395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.789395 (E_RNA) where: Base-Base interactions energy: -39.906 where: short stacking energy: -23.675 Base-Backbone interact. energy: 0.196 local terms energy: -99.078627 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: 4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -507.743571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.743571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.743571 (E_RNA) where: Base-Base interactions energy: -374.569 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.632 local terms energy: -132.542000 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -34.711 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -420.641258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.641258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.641258 (E_RNA) where: Base-Base interactions energy: -275.173 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.446 local terms energy: -145.022331 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -34.825 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -397.454858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.454858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.454858 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -129.498 Base-Backbone interact. energy: 1.523 local terms energy: -137.121900 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -373.028622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.028622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.028622 (E_RNA) where: Base-Base interactions energy: -230.295 where: short stacking energy: -115.946 Base-Backbone interact. energy: -0.121 local terms energy: -142.612979 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -381.730647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.730647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.730647 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.440 local terms energy: -116.654334 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -287.065222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.065222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.065222 (E_RNA) where: Base-Base interactions energy: -187.891 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.075 local terms energy: -99.098507 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -251.272639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.272639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.272639 (E_RNA) where: Base-Base interactions energy: -139.441 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.246 local terms energy: -111.585893 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -218.946949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.946949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.946949 (E_RNA) where: Base-Base interactions energy: -120.920 where: short stacking energy: -68.231 Base-Backbone interact. energy: 0.940 local terms energy: -99.169882 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -136.455548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.455548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.455548 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -53.249 Base-Backbone interact. energy: 1.779 local terms energy: -78.766275 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -133.138415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.138415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.138415 (E_RNA) where: Base-Base interactions energy: -57.470 where: short stacking energy: -45.206 Base-Backbone interact. energy: -1.189 local terms energy: -74.479438 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -506.028973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.028973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.028973 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.468 local terms energy: -142.342044 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -409.851996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.851996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.851996 (E_RNA) where: Base-Base interactions energy: -257.658 where: short stacking energy: -117.054 Base-Backbone interact. energy: 0.485 local terms energy: -152.679562 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -422.513897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.513897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.513897 (E_RNA) where: Base-Base interactions energy: -274.747 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.428 local terms energy: -147.338933 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -380.642764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.642764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.642764 (E_RNA) where: Base-Base interactions energy: -250.654 where: short stacking energy: -99.967 Base-Backbone interact. energy: -1.365 local terms energy: -128.624074 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -369.970103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.970103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.970103 (E_RNA) where: Base-Base interactions energy: -230.158 where: short stacking energy: -95.639 Base-Backbone interact. energy: -0.295 local terms energy: -139.517272 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -349.943513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.943513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943513 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -88.755 Base-Backbone interact. energy: 2.309 local terms energy: -120.522695 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -294.082050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.082050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.082050 (E_RNA) where: Base-Base interactions energy: -177.254 where: short stacking energy: -83.199 Base-Backbone interact. energy: 0.904 local terms energy: -117.731996 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -21.260 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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -247.965080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.965080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.965080 (E_RNA) where: Base-Base interactions energy: -153.908 where: short stacking energy: -80.151 Base-Backbone interact. energy: -0.509 local terms energy: -93.547482 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -12.819 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -141.633313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.633313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.633313 (E_RNA) where: Base-Base interactions energy: -45.679 where: short stacking energy: -40.127 Base-Backbone interact. energy: -0.140 local terms energy: -95.814318 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: 3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -131.079351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.079351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.079351 (E_RNA) where: Base-Base interactions energy: -42.267 where: short stacking energy: -41.423 Base-Backbone interact. energy: -0.239 local terms energy: -88.573843 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -505.426592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.426592 (E_RNA) where: Base-Base interactions energy: -354.438 where: short stacking energy: -128.812 Base-Backbone interact. energy: 0.414 local terms energy: -151.402460 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -33.573 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -414.481761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.481761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.481761 (E_RNA) where: Base-Base interactions energy: -279.235 where: short stacking energy: -113.879 Base-Backbone interact. energy: 2.068 local terms energy: -137.412390 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -414.109216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.109216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.109216 (E_RNA) where: Base-Base interactions energy: -275.450 where: short stacking energy: -113.612 Base-Backbone interact. energy: 1.679 local terms energy: -140.338964 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -33.210 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -369.751547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751547 (E_RNA) where: Base-Base interactions energy: -244.431 where: short stacking energy: -101.712 Base-Backbone interact. energy: -1.253 local terms energy: -125.496707 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -362.284573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.284573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.284573 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.892 local terms energy: -131.961450 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -364.052880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.052880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.052880 (E_RNA) where: Base-Base interactions energy: -244.279 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.540 local terms energy: -119.233527 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -254.761705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761705 (E_RNA) where: Base-Base interactions energy: -153.646 where: short stacking energy: -85.615 Base-Backbone interact. energy: -0.180 local terms energy: -100.935146 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -227.443341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.443341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.443341 (E_RNA) where: Base-Base interactions energy: -133.549 where: short stacking energy: -68.402 Base-Backbone interact. energy: 0.194 local terms energy: -94.087873 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -134.707694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.707694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.707694 (E_RNA) where: Base-Base interactions energy: -50.677 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.702 local terms energy: -83.876954 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -129.149164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.149164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.149164 (E_RNA) where: Base-Base interactions energy: -52.752 where: short stacking energy: -43.325 Base-Backbone interact. energy: 1.527 local terms energy: -77.923894 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: 5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -518.115955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.115955 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.212 local terms energy: -150.617768 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -414.677090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.677090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.677090 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.951 local terms energy: -148.268384 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -402.676118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.676118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.676118 (E_RNA) where: Base-Base interactions energy: -256.923 where: short stacking energy: -99.382 Base-Backbone interact. energy: -1.137 local terms energy: -144.616062 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -28.946 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -388.087004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.087004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087004 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -113.587 Base-Backbone interact. energy: -0.091 local terms energy: -143.529041 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -385.732579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.732579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.732579 (E_RNA) where: Base-Base interactions energy: -264.213 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.893 local terms energy: -120.626371 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -15.349 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: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -435.895559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.895559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.895559 (E_RNA) where: Base-Base interactions energy: -311.680 where: short stacking energy: -121.308 Base-Backbone interact. energy: 0.588 local terms energy: -124.804213 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -244.184324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.184324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.184324 (E_RNA) where: Base-Base interactions energy: -142.815 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.417 local terms energy: -100.952153 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -0.848 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -208.047731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.047731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.047731 (E_RNA) where: Base-Base interactions energy: -119.896 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.244 local terms energy: -88.664892 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -146.225843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.225843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.225843 (E_RNA) where: Base-Base interactions energy: -66.053 where: short stacking energy: -38.445 Base-Backbone interact. energy: -1.481 local terms energy: -78.691551 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: 2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -152.418221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.418221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.418221 (E_RNA) where: Base-Base interactions energy: -58.717 where: short stacking energy: -48.464 Base-Backbone interact. energy: -0.635 local terms energy: -93.065469 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -6.824 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -518.352549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.352549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.352549 (E_RNA) where: Base-Base interactions energy: -370.159 where: short stacking energy: -144.337 Base-Backbone interact. energy: 0.692 local terms energy: -148.885474 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -413.121036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.121036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.121036 (E_RNA) where: Base-Base interactions energy: -274.591 where: short stacking energy: -118.433 Base-Backbone interact. energy: -1.681 local terms energy: -137.408571 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -408.117654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.117654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.117654 (E_RNA) where: Base-Base interactions energy: -266.846 where: short stacking energy: -109.087 Base-Backbone interact. energy: -1.126 local terms energy: -140.145483 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.122 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -366.278789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.278789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278789 (E_RNA) where: Base-Base interactions energy: -238.890 where: short stacking energy: -104.464 Base-Backbone interact. energy: -0.833 local terms energy: -126.555908 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -473.481439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.481439 (E_RNA) where: Base-Base interactions energy: -321.541 where: short stacking energy: -128.185 Base-Backbone interact. energy: -0.659 local terms energy: -151.773147 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -347.165341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.165341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.165341 (E_RNA) where: Base-Base interactions energy: -229.373 where: short stacking energy: -99.334 Base-Backbone interact. energy: -1.056 local terms energy: -116.735820 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -24.031 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: 32 Temperature: 1.200000 Total energy: -251.399170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.399170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.399170 (E_RNA) where: Base-Base interactions energy: -137.448 where: short stacking energy: -67.120 Base-Backbone interact. energy: -1.042 local terms energy: -112.909502 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -7.662 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: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -205.734484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.734484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.734484 (E_RNA) where: Base-Base interactions energy: -112.662 where: short stacking energy: -50.626 Base-Backbone interact. energy: -0.497 local terms energy: -95.774522 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -143.254533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.254533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.254533 (E_RNA) where: Base-Base interactions energy: -73.853 where: short stacking energy: -43.981 Base-Backbone interact. energy: -1.644 local terms energy: -67.757219 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -143.265890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.265890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.265890 (E_RNA) where: Base-Base interactions energy: -62.398 where: short stacking energy: -39.422 Base-Backbone interact. energy: -0.253 local terms energy: -81.173044 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: 5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -514.886866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.886866 (E_RNA) where: Base-Base interactions energy: -363.578 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.687 local terms energy: -150.621990 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -32.664 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -418.644336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.644336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.644336 (E_RNA) where: Base-Base interactions energy: -266.801 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.417 local terms energy: -151.426644 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -393.598329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.598329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.598329 (E_RNA) where: Base-Base interactions energy: -257.046 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.200 local terms energy: -138.151791 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -471.905200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.905200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.905200 (E_RNA) where: Base-Base interactions energy: -337.303 where: short stacking energy: -133.525 Base-Backbone interact. energy: 0.734 local terms energy: -135.335889 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -377.681146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.681146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.681146 (E_RNA) where: Base-Base interactions energy: -263.926 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.807 local terms energy: -112.948013 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -21.671 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -302.762378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.762378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.762378 (E_RNA) where: Base-Base interactions energy: -199.768 where: short stacking energy: -86.046 Base-Backbone interact. energy: -1.465 local terms energy: -102.843200 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -251.779185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.779185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.779185 (E_RNA) where: Base-Base interactions energy: -142.822 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.337 local terms energy: -108.620722 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -14.415 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -235.250036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.250036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.250036 (E_RNA) where: Base-Base interactions energy: -127.165 where: short stacking energy: -62.899 Base-Backbone interact. energy: -1.631 local terms energy: -106.454218 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -11.582 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: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -147.456139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.456139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.456139 (E_RNA) where: Base-Base interactions energy: -53.939 where: short stacking energy: -42.866 Base-Backbone interact. energy: -1.398 local terms energy: -92.118722 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -1.115 tors. eta vs tors. theta energy: -7.378 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -133.087302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.087302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.087302 (E_RNA) where: Base-Base interactions energy: -49.853 where: short stacking energy: -39.959 Base-Backbone interact. energy: -1.220 local terms energy: -82.014756 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -0.981 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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -512.401033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.401033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.401033 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -130.293 Base-Backbone interact. energy: -1.721 local terms energy: -139.991152 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -416.005573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.005573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.005573 (E_RNA) where: Base-Base interactions energy: -285.315 where: short stacking energy: -119.310 Base-Backbone interact. energy: -0.218 local terms energy: -130.471927 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -505.604661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.604661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.604661 (E_RNA) where: Base-Base interactions energy: -352.692 where: short stacking energy: -137.297 Base-Backbone interact. energy: -0.896 local terms energy: -152.016777 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -365.291864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.291864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.291864 (E_RNA) where: Base-Base interactions energy: -242.649 where: short stacking energy: -113.574 Base-Backbone interact. energy: 2.076 local terms energy: -127.373196 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -365.475424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.475424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.475424 (E_RNA) where: Base-Base interactions energy: -241.330 where: short stacking energy: -88.677 Base-Backbone interact. energy: -1.292 local terms energy: -122.977047 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -291.273003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.273003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.273003 (E_RNA) where: Base-Base interactions energy: -181.997 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.838 local terms energy: -109.462009 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -250.396345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.396345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.396345 (E_RNA) where: Base-Base interactions energy: -147.859 where: short stacking energy: -77.702 Base-Backbone interact. energy: -2.694 local terms energy: -99.843864 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -245.723078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.723078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.723078 (E_RNA) where: Base-Base interactions energy: -132.858 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.320 local terms energy: -112.544713 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -139.864016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.864016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.864016 (E_RNA) where: Base-Base interactions energy: -49.444 where: short stacking energy: -36.321 Base-Backbone interact. energy: -0.395 local terms energy: -90.025267 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: 3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -121.006265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.006265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.006265 (E_RNA) where: Base-Base interactions energy: -36.151 where: short stacking energy: -24.901 Base-Backbone interact. energy: 0.029 local terms energy: -84.884065 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -516.897472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.897472 (E_RNA) where: Base-Base interactions energy: -370.464 where: short stacking energy: -134.096 Base-Backbone interact. energy: 0.120 local terms energy: -146.553713 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -36.602 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -520.957869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.957869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.957869 (E_RNA) where: Base-Base interactions energy: -369.865 where: short stacking energy: -134.313 Base-Backbone interact. energy: 1.196 local terms energy: -152.289094 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.133 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: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -411.642655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.642655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.642655 (E_RNA) where: Base-Base interactions energy: -281.081 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.001 local terms energy: -130.560559 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -368.949220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.949220 (E_RNA) where: Base-Base interactions energy: -242.583 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.258 local terms energy: -126.635031 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -367.497060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.497060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.497060 (E_RNA) where: Base-Base interactions energy: -238.517 where: short stacking energy: -106.676 Base-Backbone interact. energy: -1.582 local terms energy: -127.398132 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -276.626147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.626147 (E_RNA) where: Base-Base interactions energy: -163.483 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.270 local terms energy: -112.872155 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -20.437 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: 35 Temperature: 1.200000 Total energy: -254.019546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.019546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.019546 (E_RNA) where: Base-Base interactions energy: -143.542 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.550 local terms energy: -109.927487 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -18.267 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -235.421013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.421013 (E_RNA) where: Base-Base interactions energy: -143.098 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.740 local terms energy: -91.582750 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -156.339518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.339518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.339518 (E_RNA) where: Base-Base interactions energy: -54.420 where: short stacking energy: -42.000 Base-Backbone interact. energy: -0.693 local terms energy: -101.226533 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -129.101404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.101404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.101404 (E_RNA) where: Base-Base interactions energy: -38.685 where: short stacking energy: -28.977 Base-Backbone interact. energy: 3.113 local terms energy: -94.109730 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -13.539 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: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -533.425232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.425232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425232 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.305 local terms energy: -149.023864 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -506.277201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.277201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277201 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -140.186 Base-Backbone interact. energy: -1.035 local terms energy: -144.082501 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -396.583975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.583975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.583975 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.912 local terms energy: -130.302330 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -363.134864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.134864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.134864 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.435 local terms energy: -119.397299 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -334.511352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.511352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.511352 (E_RNA) where: Base-Base interactions energy: -216.690 where: short stacking energy: -98.136 Base-Backbone interact. energy: -1.543 local terms energy: -116.278220 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -278.053682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.053682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.053682 (E_RNA) where: Base-Base interactions energy: -158.867 where: short stacking energy: -88.882 Base-Backbone interact. energy: 0.357 local terms energy: -119.544021 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -23.303 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -244.670147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.670147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.670147 (E_RNA) where: Base-Base interactions energy: -131.266 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.487 local terms energy: -112.916371 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -8.932 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -207.871608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.871608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.871608 (E_RNA) where: Base-Base interactions energy: -108.164 where: short stacking energy: -58.264 Base-Backbone interact. energy: -0.285 local terms energy: -99.421914 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -152.629528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.629528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.629528 (E_RNA) where: Base-Base interactions energy: -53.479 where: short stacking energy: -43.937 Base-Backbone interact. energy: 0.050 local terms energy: -99.200120 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: 1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -136.958683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.958683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.958683 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -37.277 Base-Backbone interact. energy: 0.498 local terms energy: -94.634125 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: 5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -528.938595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.938595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.938595 (E_RNA) where: Base-Base interactions energy: -371.471 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.421 local terms energy: -157.045931 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -40.803 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -498.809485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.809485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.809485 (E_RNA) where: Base-Base interactions energy: -357.083 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.937 local terms energy: -140.789480 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -412.936434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.936434 (E_RNA) where: Base-Base interactions energy: -279.024 where: short stacking energy: -107.183 Base-Backbone interact. energy: 0.225 local terms energy: -134.137537 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -355.453518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.453518 (E_RNA) where: Base-Base interactions energy: -227.231 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.057 local terms energy: -128.165087 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -326.106644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.106644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.106644 (E_RNA) where: Base-Base interactions energy: -208.211 where: short stacking energy: -97.391 Base-Backbone interact. energy: -1.005 local terms energy: -116.890485 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -278.189183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.189183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.189183 (E_RNA) where: Base-Base interactions energy: -148.071 where: short stacking energy: -83.740 Base-Backbone interact. energy: -0.129 local terms energy: -129.988648 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -201.750058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.750058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.750058 (E_RNA) where: Base-Base interactions energy: -102.745 where: short stacking energy: -48.472 Base-Backbone interact. energy: 2.024 local terms energy: -101.028821 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -218.033165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.033165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.033165 (E_RNA) where: Base-Base interactions energy: -116.523 where: short stacking energy: -63.256 Base-Backbone interact. energy: 0.860 local terms energy: -102.369766 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -178.598042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.598042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.598042 (E_RNA) where: Base-Base interactions energy: -86.945 where: short stacking energy: -50.645 Base-Backbone interact. energy: -1.965 local terms energy: -89.688160 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -141.194035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.194035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.194035 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -44.665 Base-Backbone interact. energy: -0.786 local terms energy: -90.368103 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -8.708 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -531.694921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.694921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694921 (E_RNA) where: Base-Base interactions energy: -376.035 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.093 local terms energy: -155.566403 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -498.030955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.030955 (E_RNA) where: Base-Base interactions energy: -344.576 where: short stacking energy: -141.111 Base-Backbone interact. energy: -1.224 local terms energy: -152.230201 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -33.633 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: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -406.157485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.157485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.157485 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -116.669 Base-Backbone interact. energy: -3.700 local terms energy: -135.498096 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -28.791 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -357.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.568639 (E_RNA) where: Base-Base interactions energy: -233.129 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.514 local terms energy: -123.925398 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -23.619 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -330.188217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.188217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.188217 (E_RNA) where: Base-Base interactions energy: -198.013 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.205 local terms energy: -132.062114 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -276.247636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.247636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.247636 (E_RNA) where: Base-Base interactions energy: -159.884 where: short stacking energy: -84.957 Base-Backbone interact. energy: -0.534 local terms energy: -117.169830 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -227.067730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.067730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.067730 (E_RNA) where: Base-Base interactions energy: -127.546 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.056 local terms energy: -99.465168 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -14.492 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -241.998861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.998861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.998861 (E_RNA) where: Base-Base interactions energy: -138.198 where: short stacking energy: -66.249 Base-Backbone interact. energy: 2.927 local terms energy: -106.728603 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -161.086239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.086239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.086239 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -49.047 Base-Backbone interact. energy: -1.641 local terms energy: -88.841676 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -146.524187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.524187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.524187 (E_RNA) where: Base-Base interactions energy: -50.946 where: short stacking energy: -37.639 Base-Backbone interact. energy: 0.136 local terms energy: -95.713397 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -14.312 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -524.532803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.532803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.532803 (E_RNA) where: Base-Base interactions energy: -374.249 where: short stacking energy: -141.988 Base-Backbone interact. energy: 0.268 local terms energy: -150.552003 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -40.730 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -505.303949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.303949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.303949 (E_RNA) where: Base-Base interactions energy: -356.156 where: short stacking energy: -138.059 Base-Backbone interact. energy: -0.430 local terms energy: -148.717829 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -390.823916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.823916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823916 (E_RNA) where: Base-Base interactions energy: -254.925 where: short stacking energy: -115.314 Base-Backbone interact. energy: 0.368 local terms energy: -136.266960 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -31.602 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -383.799194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799194 (E_RNA) where: Base-Base interactions energy: -255.458 where: short stacking energy: -109.033 Base-Backbone interact. energy: -0.260 local terms energy: -128.081143 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -315.913419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.913419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.913419 (E_RNA) where: Base-Base interactions energy: -190.259 where: short stacking energy: -83.325 Base-Backbone interact. energy: 0.285 local terms energy: -125.939359 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -18.458 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -304.309402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.309402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.309402 (E_RNA) where: Base-Base interactions energy: -179.156 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.259 local terms energy: -124.894390 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -226.852178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.852178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.852178 (E_RNA) where: Base-Base interactions energy: -120.340 where: short stacking energy: -75.884 Base-Backbone interact. energy: -0.118 local terms energy: -110.827613 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -231.537129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.537129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.537129 (E_RNA) where: Base-Base interactions energy: -125.406 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.331 local terms energy: -105.800026 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -173.933242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.933242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.933242 (E_RNA) where: Base-Base interactions energy: -90.659 where: short stacking energy: -46.066 Base-Backbone interact. energy: 1.324 local terms energy: -84.598036 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -140.935070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.935070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.935070 (E_RNA) where: Base-Base interactions energy: -52.909 where: short stacking energy: -32.931 Base-Backbone interact. energy: -0.548 local terms energy: -87.478462 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: 8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -540.232672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.232672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232672 (E_RNA) where: Base-Base interactions energy: -384.196 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.763 local terms energy: -155.273217 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -493.139813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.139813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.139813 (E_RNA) where: Base-Base interactions energy: -347.436 where: short stacking energy: -146.716 Base-Backbone interact. energy: 1.372 local terms energy: -147.076115 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -387.553314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.553314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.553314 (E_RNA) where: Base-Base interactions energy: -247.560 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.591 local terms energy: -139.401974 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -378.294277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.294277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.294277 (E_RNA) where: Base-Base interactions energy: -258.048 where: short stacking energy: -102.899 Base-Backbone interact. energy: -0.817 local terms energy: -119.428794 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -26.700 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -305.399744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.399744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.399744 (E_RNA) where: Base-Base interactions energy: -179.249 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.269 local terms energy: -126.519251 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -298.586951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.586951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.586951 (E_RNA) where: Base-Base interactions energy: -185.186 where: short stacking energy: -77.870 Base-Backbone interact. energy: -0.588 local terms energy: -112.812941 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -248.761001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.761001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.761001 (E_RNA) where: Base-Base interactions energy: -132.020 where: short stacking energy: -65.827 Base-Backbone interact. energy: -0.644 local terms energy: -116.096596 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -16.168 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: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -204.345303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.345303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.345303 (E_RNA) where: Base-Base interactions energy: -112.505 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.667 local terms energy: -91.172647 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -11.645 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -142.426415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.426415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.426415 (E_RNA) where: Base-Base interactions energy: -53.711 where: short stacking energy: -54.181 Base-Backbone interact. energy: -1.207 local terms energy: -87.507901 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -143.993718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.993718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.993718 (E_RNA) where: Base-Base interactions energy: -54.823 where: short stacking energy: -42.738 Base-Backbone interact. energy: -0.521 local terms energy: -88.649426 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -548.292676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292676 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.351 local terms energy: -148.970648 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -496.301132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.301132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.301132 (E_RNA) where: Base-Base interactions energy: -352.612 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.688 local terms energy: -143.000528 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -38.083 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -397.006170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.006170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.006170 (E_RNA) where: Base-Base interactions energy: -264.520 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.495 local terms energy: -131.991599 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -28.621 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: 41 Temperature: 1.050000 Total energy: -362.656489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.656489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.656489 (E_RNA) where: Base-Base interactions energy: -235.748 where: short stacking energy: -105.777 Base-Backbone interact. energy: 1.833 local terms energy: -128.741623 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -27.034 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -313.348418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.348418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.348418 (E_RNA) where: Base-Base interactions energy: -191.033 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.585 local terms energy: -121.730652 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -272.892786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.892786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.892786 (E_RNA) where: Base-Base interactions energy: -153.178 where: short stacking energy: -76.652 Base-Backbone interact. energy: 1.114 local terms energy: -120.828245 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -217.749403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.749403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.749403 (E_RNA) where: Base-Base interactions energy: -107.744 where: short stacking energy: -65.127 Base-Backbone interact. energy: -0.363 local terms energy: -109.642376 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -205.825994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.825994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825994 (E_RNA) where: Base-Base interactions energy: -99.921 where: short stacking energy: -43.775 Base-Backbone interact. energy: -0.859 local terms energy: -105.046198 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -137.394047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.394047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.394047 (E_RNA) where: Base-Base interactions energy: -48.436 where: short stacking energy: -41.298 Base-Backbone interact. energy: -0.406 local terms energy: -88.552331 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: 4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -127.877484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.877484 (E_RNA) where: Base-Base interactions energy: -44.905 where: short stacking energy: -25.765 Base-Backbone interact. energy: 1.244 local terms energy: -84.215847 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -541.320127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320127 (E_RNA) where: Base-Base interactions energy: -391.690 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.396 local terms energy: -149.664951 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -474.138353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.138353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.138353 (E_RNA) where: Base-Base interactions energy: -325.836 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.379 local terms energy: -147.923228 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -37.876 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: 42 Temperature: 1.000000 Total energy: -389.135932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.135932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.135932 (E_RNA) where: Base-Base interactions energy: -243.384 where: short stacking energy: -105.380 Base-Backbone interact. energy: -1.031 local terms energy: -144.720477 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.748 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -351.967404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.967404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.967404 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.361 local terms energy: -127.361275 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -310.005798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.005798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.005798 (E_RNA) where: Base-Base interactions energy: -201.498 where: short stacking energy: -94.717 Base-Backbone interact. energy: 1.828 local terms energy: -110.335828 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -276.792034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.792034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.792034 (E_RNA) where: Base-Base interactions energy: -152.428 where: short stacking energy: -87.311 Base-Backbone interact. energy: 1.096 local terms energy: -125.459461 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -208.842187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.842187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.842187 (E_RNA) where: Base-Base interactions energy: -108.209 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.317 local terms energy: -100.316785 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -4.853 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -235.823802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.823802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.823802 (E_RNA) where: Base-Base interactions energy: -142.597 where: short stacking energy: -61.275 Base-Backbone interact. energy: -0.404 local terms energy: -92.903400 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -179.621592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.621592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.621592 (E_RNA) where: Base-Base interactions energy: -83.521 where: short stacking energy: -34.696 Base-Backbone interact. energy: 1.669 local terms energy: -97.769499 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -134.413500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.413500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.413500 (E_RNA) where: Base-Base interactions energy: -48.457 where: short stacking energy: -40.021 Base-Backbone interact. energy: -0.526 local terms energy: -85.430840 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: 0.225 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -530.338048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.338048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.338048 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.010 local terms energy: -152.737397 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -497.708606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.708606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.708606 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -131.701 Base-Backbone interact. energy: 0.294 local terms energy: -153.881465 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -394.674802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.674802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.674802 (E_RNA) where: Base-Base interactions energy: -246.340 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.740 local terms energy: -147.595131 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -364.489768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.489768 (E_RNA) where: Base-Base interactions energy: -217.546 where: short stacking energy: -109.884 Base-Backbone interact. energy: 0.377 local terms energy: -147.334016 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -360.919220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.919220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.919220 (E_RNA) where: Base-Base interactions energy: -235.754 where: short stacking energy: -92.205 Base-Backbone interact. energy: 0.310 local terms energy: -125.475389 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -281.300951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.300951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.300951 (E_RNA) where: Base-Base interactions energy: -163.398 where: short stacking energy: -73.073 Base-Backbone interact. energy: -0.419 local terms energy: -117.483236 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -220.413483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.413483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.413483 (E_RNA) where: Base-Base interactions energy: -123.853 where: short stacking energy: -50.516 Base-Backbone interact. energy: 0.341 local terms energy: -96.901995 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -221.574747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.574747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.574747 (E_RNA) where: Base-Base interactions energy: -125.029 where: short stacking energy: -57.331 Base-Backbone interact. energy: -1.103 local terms energy: -95.442981 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -228.766850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.766850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.766850 (E_RNA) where: Base-Base interactions energy: -137.651 where: short stacking energy: -61.224 Base-Backbone interact. energy: -1.162 local terms energy: -92.046753 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -139.960991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.960991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.960991 (E_RNA) where: Base-Base interactions energy: -60.721 where: short stacking energy: -48.098 Base-Backbone interact. energy: 0.306 local terms energy: -79.546022 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -518.152658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.152658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.152658 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.858 local terms energy: -149.638092 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -512.416050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.416050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.416050 (E_RNA) where: Base-Base interactions energy: -358.267 where: short stacking energy: -136.830 Base-Backbone interact. energy: -0.933 local terms energy: -153.215911 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -38.305 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -407.427081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.427081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.427081 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.391 local terms energy: -138.176692 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -361.158994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.158994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.158994 (E_RNA) where: Base-Base interactions energy: -231.992 where: short stacking energy: -111.683 Base-Backbone interact. energy: -0.060 local terms energy: -129.106943 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -358.461524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.461524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.461524 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.413 local terms energy: -103.362538 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -260.783360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.783360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.783360 (E_RNA) where: Base-Base interactions energy: -138.091 where: short stacking energy: -78.871 Base-Backbone interact. energy: -0.556 local terms energy: -122.137035 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -245.346252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.346252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.346252 (E_RNA) where: Base-Base interactions energy: -147.727 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.144 local terms energy: -97.475395 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -213.480391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.480391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.480391 (E_RNA) where: Base-Base interactions energy: -121.116 where: short stacking energy: -56.973 Base-Backbone interact. energy: -1.130 local terms energy: -91.233978 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -11.791 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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -255.305278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.305278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.305278 (E_RNA) where: Base-Base interactions energy: -156.921 where: short stacking energy: -61.213 Base-Backbone interact. energy: 2.171 local terms energy: -100.555069 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -12.878 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -145.131251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.131251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.131251 (E_RNA) where: Base-Base interactions energy: -56.983 where: short stacking energy: -57.454 Base-Backbone interact. energy: -0.891 local terms energy: -87.256606 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -528.178763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178763 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.101 local terms energy: -151.169298 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -503.867902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.867902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.867902 (E_RNA) where: Base-Base interactions energy: -351.760 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.869 local terms energy: -151.239610 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -397.510006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.510006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.510006 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -104.249 Base-Backbone interact. energy: 1.019 local terms energy: -131.053795 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -340.843235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.843235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.843235 (E_RNA) where: Base-Base interactions energy: -217.086 where: short stacking energy: -83.781 Base-Backbone interact. energy: -1.416 local terms energy: -122.341336 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -346.934136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.934136 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.708 local terms energy: -124.750225 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -333.878604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.878604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.878604 (E_RNA) where: Base-Base interactions energy: -201.071 where: short stacking energy: -93.661 Base-Backbone interact. energy: 0.650 local terms energy: -133.457436 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -240.193453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.193453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.193453 (E_RNA) where: Base-Base interactions energy: -137.389 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.880 local terms energy: -102.525835 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -293.604073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.604073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.604073 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -87.763 Base-Backbone interact. energy: -0.273 local terms energy: -93.913972 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -181.304473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.304473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.304473 (E_RNA) where: Base-Base interactions energy: -98.160 where: short stacking energy: -65.804 Base-Backbone interact. energy: -1.002 local terms energy: -82.143108 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -138.290796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.290796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.290796 (E_RNA) where: Base-Base interactions energy: -51.777 where: short stacking energy: -44.301 Base-Backbone interact. energy: -0.699 local terms energy: -85.815269 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -5.555 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: 46 Temperature: 0.900000 Total energy: -537.604023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.604023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.604023 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -145.216 Base-Backbone interact. energy: 0.962 local terms energy: -142.647056 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -517.794203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.794203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.794203 (E_RNA) where: Base-Base interactions energy: -361.340 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.927 local terms energy: -155.527464 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -38.651 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: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -406.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.342012 (E_RNA) where: Base-Base interactions energy: -273.281 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.679 local terms energy: -132.381223 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -25.409 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -338.501870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.501870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.501870 (E_RNA) where: Base-Base interactions energy: -212.418 where: short stacking energy: -95.413 Base-Backbone interact. energy: -1.425 local terms energy: -124.659308 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -22.044 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: 46 Temperature: 1.100000 Total energy: -350.710348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.710348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.710348 (E_RNA) where: Base-Base interactions energy: -225.728 where: short stacking energy: -109.892 Base-Backbone interact. energy: -0.116 local terms energy: -124.866212 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -297.444127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444127 (E_RNA) where: Base-Base interactions energy: -183.943 where: short stacking energy: -78.186 Base-Backbone interact. energy: -1.003 local terms energy: -112.497959 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -305.826966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.826966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.826966 (E_RNA) where: Base-Base interactions energy: -185.805 where: short stacking energy: -71.329 Base-Backbone interact. energy: -1.495 local terms energy: -118.527288 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -231.392404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.392404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.392404 (E_RNA) where: Base-Base interactions energy: -130.949 where: short stacking energy: -66.009 Base-Backbone interact. energy: -1.167 local terms energy: -99.276021 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -154.638534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.638534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.638534 (E_RNA) where: Base-Base interactions energy: -53.743 where: short stacking energy: -43.843 Base-Backbone interact. energy: -0.653 local terms energy: -100.242799 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -135.630156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.630156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.630156 (E_RNA) where: Base-Base interactions energy: -62.487 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.723 local terms energy: -72.720617 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -534.373123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373123 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -145.334 Base-Backbone interact. energy: 2.352 local terms energy: -151.449865 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -517.870600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.870600 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.561 local terms energy: -147.331942 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -34.460 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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -399.886418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.886418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.886418 (E_RNA) where: Base-Base interactions energy: -273.923 where: short stacking energy: -97.577 Base-Backbone interact. energy: -3.164 local terms energy: -122.799179 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -330.869396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.869396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.869396 (E_RNA) where: Base-Base interactions energy: -211.840 where: short stacking energy: -78.784 Base-Backbone interact. energy: -1.091 local terms energy: -117.938793 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -342.871029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871029 (E_RNA) where: Base-Base interactions energy: -224.760 where: short stacking energy: -90.569 Base-Backbone interact. energy: 2.250 local terms energy: -120.360774 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -17.567 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -306.459732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.459732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.459732 (E_RNA) where: Base-Base interactions energy: -192.054 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.334 local terms energy: -114.071309 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -16.865 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: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -289.201068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.201068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.201068 (E_RNA) where: Base-Base interactions energy: -182.832 where: short stacking energy: -83.325 Base-Backbone interact. energy: -0.374 local terms energy: -105.994558 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -250.741347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.741347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.741347 (E_RNA) where: Base-Base interactions energy: -145.840 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.058 local terms energy: -105.781230 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -134.001547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.001547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.001547 (E_RNA) where: Base-Base interactions energy: -46.373 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.270 local terms energy: -87.358598 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -140.800871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.800871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.800871 (E_RNA) where: Base-Base interactions energy: -41.358 where: short stacking energy: -30.402 Base-Backbone interact. energy: -0.390 local terms energy: -102.309149 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.257 (S_LIMSPR_RNA) out arg RESULTS//1/perfect_dsRNA-2121fa0f_01 ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -537.829408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.829408 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -150.117 Base-Backbone interact. energy: 0.084 local terms energy: -145.351603 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -38.417 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -521.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.905793 (E_RNA) where: Base-Base interactions energy: -374.525 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.624 local terms energy: -147.097683 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -403.842378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.842378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.842378 (E_RNA) where: Base-Base interactions energy: -277.235 where: short stacking energy: -118.561 Base-Backbone interact. energy: 1.913 local terms energy: -128.520550 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -30.163 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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -355.308969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.308969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.308969 (E_RNA) where: Base-Base interactions energy: -216.706 where: short stacking energy: -111.819 Base-Backbone interact. energy: 1.114 local terms energy: -139.717096 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -29.055 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -372.563393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.563393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.563393 (E_RNA) where: Base-Base interactions energy: -243.619 where: short stacking energy: -116.716 Base-Backbone interact. energy: -1.137 local terms energy: -127.807240 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -33.949 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -380.293388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.293388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.293388 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.363 local terms energy: -116.614815 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.483 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: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -283.056587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.056587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.056587 (E_RNA) where: Base-Base interactions energy: -163.253 where: short stacking energy: -80.112 Base-Backbone interact. energy: -0.844 local terms energy: -118.959195 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -294.132692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.132692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.132692 (E_RNA) where: Base-Base interactions energy: -192.596 where: short stacking energy: -88.145 Base-Backbone interact. energy: 3.030 local terms energy: -104.566339 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -136.383999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.383999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.383999 (E_RNA) where: Base-Base interactions energy: -53.207 where: short stacking energy: -47.741 Base-Backbone interact. energy: 1.104 local terms energy: -84.281246 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -17.465 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -154.267314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.267314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.267314 (E_RNA) where: Base-Base interactions energy: -61.927 where: short stacking energy: -50.045 Base-Backbone interact. energy: -0.657 local terms energy: -91.683606 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -529.111601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.111601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.111601 (E_RNA) where: Base-Base interactions energy: -371.520 where: short stacking energy: -146.971 Base-Backbone interact. energy: -1.885 local terms energy: -155.706725 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -525.086208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.086208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.086208 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -142.029 Base-Backbone interact. energy: 0.023 local terms energy: -150.353306 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -402.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.946791 (E_RNA) where: Base-Base interactions energy: -272.171 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.520 local terms energy: -130.255594 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -32.262 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -378.047442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.047442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047442 (E_RNA) where: Base-Base interactions energy: -245.816 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.373 local terms energy: -131.859017 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -362.006152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.006152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.006152 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.264 local terms energy: -136.786222 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -386.171896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.171896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.171896 (E_RNA) where: Base-Base interactions energy: -274.924 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.736 local terms energy: -110.512154 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -267.556435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.556435 (E_RNA) where: Base-Base interactions energy: -164.932 where: short stacking energy: -83.234 Base-Backbone interact. energy: -0.980 local terms energy: -101.644911 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -16.748 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: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -287.837019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.837019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.837019 (E_RNA) where: Base-Base interactions energy: -173.529 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.049 local terms energy: -114.258791 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -147.155873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.155873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.155873 (E_RNA) where: Base-Base interactions energy: -51.677 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.606 local terms energy: -94.872585 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -1.648 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: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -153.232071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.232071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.232071 (E_RNA) where: Base-Base interactions energy: -60.048 where: short stacking energy: -45.623 Base-Backbone interact. energy: 2.207 local terms energy: -96.243125 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -537.782480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.782480 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.310 local terms energy: -158.664772 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.693 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -521.459246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.459246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.459246 (E_RNA) where: Base-Base interactions energy: -371.907 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.504 local terms energy: -149.047470 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -39.220 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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -398.241860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.241860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.241860 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -109.700 Base-Backbone interact. energy: 1.727 local terms energy: -144.347206 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -392.465945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.465945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.465945 (E_RNA) where: Base-Base interactions energy: -256.018 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.515 local terms energy: -135.933616 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.701 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -423.465864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.465864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.465864 (E_RNA) where: Base-Base interactions energy: -284.164 where: short stacking energy: -116.611 Base-Backbone interact. energy: -0.347 local terms energy: -139.523858 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -356.399542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.399542 (E_RNA) where: Base-Base interactions energy: -231.071 where: short stacking energy: -90.246 Base-Backbone interact. energy: -0.712 local terms energy: -124.616173 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -20.290 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -314.740250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.740250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.740250 (E_RNA) where: Base-Base interactions energy: -188.820 where: short stacking energy: -88.628 Base-Backbone interact. energy: 2.160 local terms energy: -128.079939 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -253.461909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.461909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.461909 (E_RNA) where: Base-Base interactions energy: -162.031 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.169 local terms energy: -91.262565 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -11.070 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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -140.932292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.932292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.932292 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -49.320 Base-Backbone interact. energy: 0.237 local terms energy: -89.732605 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -136.162521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.162521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.162521 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -41.251 Base-Backbone interact. energy: -0.669 local terms energy: -89.415963 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -537.147056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147056 (E_RNA) where: Base-Base interactions energy: -385.504 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.356 local terms energy: -153.279450 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -41.298 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: 51 Temperature: 0.950000 Total energy: -518.284496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.284496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.284496 (E_RNA) where: Base-Base interactions energy: -360.405 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.555 local terms energy: -158.086145 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -395.949375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.949375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.949375 (E_RNA) where: Base-Base interactions energy: -267.093 where: short stacking energy: -105.191 Base-Backbone interact. energy: 0.886 local terms energy: -129.741694 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -401.245499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.245499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.245499 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.121 local terms energy: -142.156076 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -424.079864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.079864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.079864 (E_RNA) where: Base-Base interactions energy: -307.009 where: short stacking energy: -114.986 Base-Backbone interact. energy: -1.154 local terms energy: -115.917210 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -28.284 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -334.001174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.001174 (E_RNA) where: Base-Base interactions energy: -223.695 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.132 local terms energy: -110.330002 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -310.076502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.076502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.076502 (E_RNA) where: Base-Base interactions energy: -191.622 where: short stacking energy: -88.051 Base-Backbone interact. energy: 0.107 local terms energy: -118.561278 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -244.406444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.406444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.406444 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.173 local terms energy: -93.551813 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -153.094192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.094192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.094192 (E_RNA) where: Base-Base interactions energy: -52.390 where: short stacking energy: -46.502 Base-Backbone interact. energy: -0.924 local terms energy: -99.779971 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -18.910 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -150.136192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.136192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.136192 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.737 local terms energy: -86.493769 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -549.054454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054454 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -152.303 Base-Backbone interact. energy: 1.236 local terms energy: -163.772537 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -41.806 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -524.590932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.590932 (E_RNA) where: Base-Base interactions energy: -371.088 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.144 local terms energy: -153.450700 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -19.464 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: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -408.905967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.905967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.905967 (E_RNA) where: Base-Base interactions energy: -268.817 where: short stacking energy: -121.018 Base-Backbone interact. energy: 0.890 local terms energy: -140.978732 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -396.419858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.419858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.419858 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.667 local terms energy: -139.065485 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -407.705589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.705589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.705589 (E_RNA) where: Base-Base interactions energy: -278.911 where: short stacking energy: -106.199 Base-Backbone interact. energy: -1.703 local terms energy: -127.092505 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -351.260192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.260192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.260192 (E_RNA) where: Base-Base interactions energy: -215.632 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.556 local terms energy: -135.072472 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -301.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.439582 (E_RNA) where: Base-Base interactions energy: -186.080 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.998 local terms energy: -114.362076 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -234.112144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.112144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.112144 (E_RNA) where: Base-Base interactions energy: -134.984 where: short stacking energy: -62.865 Base-Backbone interact. energy: 0.529 local terms energy: -99.657103 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.786 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -152.268275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.268275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.268275 (E_RNA) where: Base-Base interactions energy: -54.271 where: short stacking energy: -34.884 Base-Backbone interact. energy: -0.409 local terms energy: -97.953188 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -161.147073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.147073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.147073 (E_RNA) where: Base-Base interactions energy: -76.264 where: short stacking energy: -44.598 Base-Backbone interact. energy: 0.832 local terms energy: -85.714602 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -545.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.302282 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.481 local terms energy: -159.623632 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -505.678024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.678024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.678024 (E_RNA) where: Base-Base interactions energy: -357.183 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.455 local terms energy: -148.701332 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -402.497214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.497214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.497214 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -103.053 Base-Backbone interact. energy: 0.099 local terms energy: -147.540075 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -441.259032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.259032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.259032 (E_RNA) where: Base-Base interactions energy: -305.114 where: short stacking energy: -131.092 Base-Backbone interact. energy: -0.768 local terms energy: -135.376915 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -382.126164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.126164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.126164 (E_RNA) where: Base-Base interactions energy: -255.968 where: short stacking energy: -110.326 Base-Backbone interact. energy: 0.207 local terms energy: -126.408124 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -347.064683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.064683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.064683 (E_RNA) where: Base-Base interactions energy: -227.246 where: short stacking energy: -100.339 Base-Backbone interact. energy: -1.487 local terms energy: -119.062317 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -299.156562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.156562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.156562 (E_RNA) where: Base-Base interactions energy: -188.553 where: short stacking energy: -78.898 Base-Backbone interact. energy: -0.061 local terms energy: -110.542666 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -13.182 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: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -253.667056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.667056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.667056 (E_RNA) where: Base-Base interactions energy: -146.444 where: short stacking energy: -70.011 Base-Backbone interact. energy: 2.330 local terms energy: -111.322621 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -145.516562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.516562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.516562 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -53.110 Base-Backbone interact. energy: -0.051 local terms energy: -83.557376 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -1.995 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -143.362433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.362433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.362433 (E_RNA) where: Base-Base interactions energy: -61.413 where: short stacking energy: -52.363 Base-Backbone interact. energy: -1.120 local terms energy: -80.829494 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -517.061967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.061967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.061967 (E_RNA) where: Base-Base interactions energy: -365.458 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.796 local terms energy: -150.808013 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -524.555769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.555769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555769 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -136.299 Base-Backbone interact. energy: -0.073 local terms energy: -154.971386 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -404.297704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.297704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.297704 (E_RNA) where: Base-Base interactions energy: -275.964 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.710 local terms energy: -127.623578 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -421.514002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.514002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.514002 (E_RNA) where: Base-Base interactions energy: -279.563 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.838 local terms energy: -141.530802 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -382.222132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.222132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.222132 (E_RNA) where: Base-Base interactions energy: -253.644 where: short stacking energy: -109.014 Base-Backbone interact. energy: -0.165 local terms energy: -128.412705 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -358.061896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.061896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.061896 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.274 local terms energy: -130.473427 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -325.094333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.094333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.094333 (E_RNA) where: Base-Base interactions energy: -215.188 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.404 local terms energy: -109.502594 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -241.502846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.502846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.502846 (E_RNA) where: Base-Base interactions energy: -134.021 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.807 local terms energy: -106.675256 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -138.652031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.652031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.652031 (E_RNA) where: Base-Base interactions energy: -41.027 where: short stacking energy: -37.993 Base-Backbone interact. energy: 0.055 local terms energy: -97.679462 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -6.029 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -141.960998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.960998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.960998 (E_RNA) where: Base-Base interactions energy: -63.346 where: short stacking energy: -37.765 Base-Backbone interact. energy: -0.532 local terms energy: -78.083167 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: 3.480 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -526.650762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.650762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.650762 (E_RNA) where: Base-Base interactions energy: -369.188 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.190 local terms energy: -157.423807 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -541.640656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.640656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.640656 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -151.212 Base-Backbone interact. energy: 3.420 local terms energy: -156.874714 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -402.507377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.507377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.507377 (E_RNA) where: Base-Base interactions energy: -281.487 where: short stacking energy: -100.848 Base-Backbone interact. energy: 0.667 local terms energy: -121.687370 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -414.616547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.616547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.616547 (E_RNA) where: Base-Base interactions energy: -270.381 where: short stacking energy: -128.720 Base-Backbone interact. energy: -0.148 local terms energy: -144.087231 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -37.736 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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -411.513813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.513813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.513813 (E_RNA) where: Base-Base interactions energy: -280.511 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.192 local terms energy: -132.366511 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -345.491699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.491699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.491699 (E_RNA) where: Base-Base interactions energy: -213.252 where: short stacking energy: -106.520 Base-Backbone interact. energy: 2.257 local terms energy: -134.496953 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -22.327 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -339.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.805198 (E_RNA) where: Base-Base interactions energy: -220.158 where: short stacking energy: -99.574 Base-Backbone interact. energy: 1.433 local terms energy: -121.079433 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -28.216 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -265.213309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.213309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213309 (E_RNA) where: Base-Base interactions energy: -156.154 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.370 local terms energy: -108.793443 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -141.789993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.789993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.789993 (E_RNA) where: Base-Base interactions energy: -49.067 where: short stacking energy: -46.733 Base-Backbone interact. energy: 0.865 local terms energy: -93.587761 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: 5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -152.627870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.627870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.627870 (E_RNA) where: Base-Base interactions energy: -52.290 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.685 local terms energy: -101.696682 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -541.699848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.699848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.699848 (E_RNA) where: Base-Base interactions energy: -377.688 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.641 local terms energy: -163.370955 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -511.019306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.019306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019306 (E_RNA) where: Base-Base interactions energy: -360.268 where: short stacking energy: -145.228 Base-Backbone interact. energy: -1.174 local terms energy: -149.665614 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -412.579181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.579181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.579181 (E_RNA) where: Base-Base interactions energy: -273.330 where: short stacking energy: -104.004 Base-Backbone interact. energy: -0.484 local terms energy: -139.033297 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -421.202887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.202887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.202887 (E_RNA) where: Base-Base interactions energy: -284.881 where: short stacking energy: -118.367 Base-Backbone interact. energy: 1.506 local terms energy: -137.827888 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -406.795189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.795189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.795189 (E_RNA) where: Base-Base interactions energy: -277.369 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.610 local terms energy: -129.308353 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -366.928307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928307 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -128.024 Base-Backbone interact. energy: 4.658 local terms energy: -136.764718 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -312.267821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.267821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.267821 (E_RNA) where: Base-Base interactions energy: -185.403 where: short stacking energy: -82.258 Base-Backbone interact. energy: -1.377 local terms energy: -128.971991 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -240.299317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.299317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.299317 (E_RNA) where: Base-Base interactions energy: -129.388 where: short stacking energy: -63.459 Base-Backbone interact. energy: -1.908 local terms energy: -109.003787 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -149.766504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.766504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.766504 (E_RNA) where: Base-Base interactions energy: -53.034 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.374 local terms energy: -96.359407 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -137.949583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.949583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.949583 (E_RNA) where: Base-Base interactions energy: -56.523 where: short stacking energy: -55.943 Base-Backbone interact. energy: 3.751 local terms energy: -85.177218 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -5.236 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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -566.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511029 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -155.950 Base-Backbone interact. energy: -1.392 local terms energy: -158.801192 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.721 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -512.105880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.105880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.105880 (E_RNA) where: Base-Base interactions energy: -353.497 where: short stacking energy: -144.089 Base-Backbone interact. energy: -0.556 local terms energy: -158.053453 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -396.557685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.557685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.557685 (E_RNA) where: Base-Base interactions energy: -258.388 where: short stacking energy: -109.868 Base-Backbone interact. energy: -0.321 local terms energy: -137.848772 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -422.850343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.850343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.850343 (E_RNA) where: Base-Base interactions energy: -282.440 where: short stacking energy: -112.345 Base-Backbone interact. energy: -1.158 local terms energy: -139.558181 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -395.076351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.076351 (E_RNA) where: Base-Base interactions energy: -261.277 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.838 local terms energy: -132.961575 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -361.173724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.173724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.173724 (E_RNA) where: Base-Base interactions energy: -228.429 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.473 local terms energy: -132.272516 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -213.323941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.323941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.323941 (E_RNA) where: Base-Base interactions energy: -122.507 where: short stacking energy: -65.468 Base-Backbone interact. energy: -0.686 local terms energy: -90.131142 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -253.191641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.191641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.191641 (E_RNA) where: Base-Base interactions energy: -145.941 where: short stacking energy: -64.637 Base-Backbone interact. energy: 1.265 local terms energy: -108.515710 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -176.802324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.802324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.802324 (E_RNA) where: Base-Base interactions energy: -67.162 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.409 local terms energy: -109.230993 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -7.284 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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -126.824575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.824575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.824575 (E_RNA) where: Base-Base interactions energy: -48.432 where: short stacking energy: -44.558 Base-Backbone interact. energy: 0.055 local terms energy: -78.448129 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: 4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -517.552371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.552371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552371 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.310 local terms energy: -156.542994 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -546.435759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.435759 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -150.718 Base-Backbone interact. energy: 0.635 local terms energy: -152.342096 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -431.678427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.678427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.678427 (E_RNA) where: Base-Base interactions energy: -281.553 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.662 local terms energy: -149.463040 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -398.881906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.881906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.881906 (E_RNA) where: Base-Base interactions energy: -281.604 where: short stacking energy: -107.624 Base-Backbone interact. energy: -1.370 local terms energy: -115.908326 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -400.946132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946132 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -114.948 Base-Backbone interact. energy: -0.071 local terms energy: -148.711861 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -336.877009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.877009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.877009 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.563 local terms energy: -132.348122 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -231.132508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.132508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.132508 (E_RNA) where: Base-Base interactions energy: -121.410 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.922 local terms energy: -108.799916 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -12.764 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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -244.295367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.295367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.295367 (E_RNA) where: Base-Base interactions energy: -139.288 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.613 local terms energy: -104.394618 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -146.494713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.494713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.494713 (E_RNA) where: Base-Base interactions energy: -51.217 where: short stacking energy: -41.304 Base-Backbone interact. energy: -0.813 local terms energy: -94.465469 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: 3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -129.480565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.480565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.480565 (E_RNA) where: Base-Base interactions energy: -37.755 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.527 local terms energy: -91.198855 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -512.757119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.757119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.757119 (E_RNA) where: Base-Base interactions energy: -370.272 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.454 local terms energy: -143.917528 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -520.979085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.979085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.979085 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.113 local terms energy: -151.500850 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -36.573 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -435.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.205399 (E_RNA) where: Base-Base interactions energy: -288.702 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.788 local terms energy: -145.715303 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -401.955120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.955120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.955120 (E_RNA) where: Base-Base interactions energy: -289.594 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.712 local terms energy: -111.742071 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -365.587692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.587692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.587692 (E_RNA) where: Base-Base interactions energy: -241.142 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.809 local terms energy: -123.636407 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -20.915 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -355.167481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.167481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.167481 (E_RNA) where: Base-Base interactions energy: -227.240 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.360 local terms energy: -127.566644 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -229.105920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.105920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.105920 (E_RNA) where: Base-Base interactions energy: -129.426 where: short stacking energy: -54.698 Base-Backbone interact. energy: -0.002 local terms energy: -99.678067 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -10.355 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: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -219.792425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.792425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.792425 (E_RNA) where: Base-Base interactions energy: -127.091 where: short stacking energy: -53.706 Base-Backbone interact. energy: -2.818 local terms energy: -89.883228 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -5.205 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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -160.884651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.884651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.884651 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -52.618 Base-Backbone interact. energy: -0.618 local terms energy: -89.295459 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -10.282 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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -138.226634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.226634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.226634 (E_RNA) where: Base-Base interactions energy: -58.146 where: short stacking energy: -35.561 Base-Backbone interact. energy: 0.247 local terms energy: -80.326938 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: 0.147 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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -558.120002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.120002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120002 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.084 local terms energy: -160.802853 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -508.085539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.085539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.085539 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.877 local terms energy: -141.611068 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -462.602375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.602375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.602375 (E_RNA) where: Base-Base interactions energy: -311.003 where: short stacking energy: -124.942 Base-Backbone interact. energy: 0.945 local terms energy: -152.789317 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -405.875000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.875000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.875000 (E_RNA) where: Base-Base interactions energy: -273.284 where: short stacking energy: -101.085 Base-Backbone interact. energy: 2.242 local terms energy: -134.833342 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -372.715929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.715929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.715929 (E_RNA) where: Base-Base interactions energy: -239.038 where: short stacking energy: -94.345 Base-Backbone interact. energy: -0.136 local terms energy: -133.542217 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -26.130 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -368.391554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.391554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.391554 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -118.861 Base-Backbone interact. energy: 5.602 local terms energy: -119.417378 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -212.273892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.273892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.273892 (E_RNA) where: Base-Base interactions energy: -121.561 where: short stacking energy: -58.199 Base-Backbone interact. energy: 0.735 local terms energy: -91.447325 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -17.442 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -208.979666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.979666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.979666 (E_RNA) where: Base-Base interactions energy: -126.753 where: short stacking energy: -75.277 Base-Backbone interact. energy: 0.699 local terms energy: -82.926032 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -131.763375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.763375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.763375 (E_RNA) where: Base-Base interactions energy: -59.022 where: short stacking energy: -39.424 Base-Backbone interact. energy: 0.764 local terms energy: -73.504594 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: 9.136 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: 60 Temperature: 1.350000 Total energy: -127.958163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.958163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.958163 (E_RNA) where: Base-Base interactions energy: -48.512 where: short stacking energy: -44.195 Base-Backbone interact. energy: -1.283 local terms energy: -78.163091 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -552.043046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.043046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043046 (E_RNA) where: Base-Base interactions energy: -392.930 where: short stacking energy: -142.282 Base-Backbone interact. energy: 0.338 local terms energy: -159.451769 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -40.728 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -520.896836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896836 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.454 local terms energy: -162.344623 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -463.669069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.669069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.669069 (E_RNA) where: Base-Base interactions energy: -316.785 where: short stacking energy: -125.699 Base-Backbone interact. energy: -0.860 local terms energy: -146.023810 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -409.298885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.298885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.298885 (E_RNA) where: Base-Base interactions energy: -283.162 where: short stacking energy: -120.297 Base-Backbone interact. energy: -0.201 local terms energy: -126.548591 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -414.582216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.582216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.582216 (E_RNA) where: Base-Base interactions energy: -283.473 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.333 local terms energy: -130.775683 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -354.000997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.000997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.000997 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -113.996 Base-Backbone interact. energy: 0.597 local terms energy: -114.006419 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -220.671837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.671837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.671837 (E_RNA) where: Base-Base interactions energy: -110.419 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.787 local terms energy: -109.466249 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -193.848838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.848838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.848838 (E_RNA) where: Base-Base interactions energy: -105.844 where: short stacking energy: -70.348 Base-Backbone interact. energy: 0.157 local terms energy: -88.161712 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.186 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -164.972808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.972808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.972808 (E_RNA) where: Base-Base interactions energy: -57.254 where: short stacking energy: -44.460 Base-Backbone interact. energy: -0.018 local terms energy: -107.701257 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -125.779336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.779336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.779336 (E_RNA) where: Base-Base interactions energy: -42.497 where: short stacking energy: -31.748 Base-Backbone interact. energy: -0.404 local terms energy: -82.878013 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -0.505 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -557.534036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.534036 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -144.093 Base-Backbone interact. energy: 3.710 local terms energy: -159.398087 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -499.835218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.835218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835218 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.636 local terms energy: -145.553236 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -414.675752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.675752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.675752 (E_RNA) where: Base-Base interactions energy: -290.128 where: short stacking energy: -119.955 Base-Backbone interact. energy: 0.070 local terms energy: -124.618018 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -28.963 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -415.011596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.011596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.011596 (E_RNA) where: Base-Base interactions energy: -280.623 where: short stacking energy: -107.712 Base-Backbone interact. energy: -0.540 local terms energy: -134.057249 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.553 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: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -413.775008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.775008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.775008 (E_RNA) where: Base-Base interactions energy: -295.371 where: short stacking energy: -113.988 Base-Backbone interact. energy: -0.599 local terms energy: -117.805559 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -331.654088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.654088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.654088 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -96.262 Base-Backbone interact. energy: -0.963 local terms energy: -121.415740 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -19.215 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -232.029740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.029740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.029740 (E_RNA) where: Base-Base interactions energy: -133.479 where: short stacking energy: -86.480 Base-Backbone interact. energy: -1.066 local terms energy: -97.485047 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -235.301423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.301423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.301423 (E_RNA) where: Base-Base interactions energy: -138.599 where: short stacking energy: -68.450 Base-Backbone interact. energy: -0.116 local terms energy: -96.586514 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -7.893 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -135.962332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.962332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.962332 (E_RNA) where: Base-Base interactions energy: -53.065 where: short stacking energy: -26.716 Base-Backbone interact. energy: 2.164 local terms energy: -85.060957 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: 8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -141.364646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.364646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.364646 (E_RNA) where: Base-Base interactions energy: -47.948 where: short stacking energy: -32.962 Base-Backbone interact. energy: -0.281 local terms energy: -93.135493 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -543.141101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141101 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.500 local terms energy: -163.672071 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -509.265407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.265407 (E_RNA) where: Base-Base interactions energy: -361.134 where: short stacking energy: -144.763 Base-Backbone interact. energy: -1.033 local terms energy: -147.098999 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -414.177999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.177999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.177999 (E_RNA) where: Base-Base interactions energy: -277.899 where: short stacking energy: -102.295 Base-Backbone interact. energy: 0.146 local terms energy: -136.424808 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -431.610610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.610610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.610610 (E_RNA) where: Base-Base interactions energy: -287.296 where: short stacking energy: -128.109 Base-Backbone interact. energy: -1.104 local terms energy: -143.210363 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -412.342798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.342798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.342798 (E_RNA) where: Base-Base interactions energy: -297.497 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.519 local terms energy: -114.326694 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -31.631 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -358.021812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.021812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.021812 (E_RNA) where: Base-Base interactions energy: -226.230 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.543 local terms energy: -131.248450 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -230.069455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.069455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.069455 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -64.545 Base-Backbone interact. energy: 1.104 local terms energy: -89.494695 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -252.131255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.131255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.131255 (E_RNA) where: Base-Base interactions energy: -153.786 where: short stacking energy: -71.879 Base-Backbone interact. energy: 1.285 local terms energy: -99.630234 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -15.126 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -151.306814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.306814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.306814 (E_RNA) where: Base-Base interactions energy: -71.683 where: short stacking energy: -48.057 Base-Backbone interact. energy: 0.896 local terms energy: -80.519578 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -131.603062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.603062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.603062 (E_RNA) where: Base-Base interactions energy: -33.950 where: short stacking energy: -32.144 Base-Backbone interact. energy: -0.777 local terms energy: -96.876361 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: 5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -522.022337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.022337 (E_RNA) where: Base-Base interactions energy: -375.400 where: short stacking energy: -145.454 Base-Backbone interact. energy: 0.371 local terms energy: -146.994106 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -41.680 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -548.717816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717816 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -149.779 Base-Backbone interact. energy: -1.021 local terms energy: -155.095387 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -456.281211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.281211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.281211 (E_RNA) where: Base-Base interactions energy: -315.189 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.068 local terms energy: -141.024180 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -34.884 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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -419.322176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.322176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.322176 (E_RNA) where: Base-Base interactions energy: -275.732 where: short stacking energy: -117.572 Base-Backbone interact. energy: 0.240 local terms energy: -143.830683 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -387.098577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.098577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.098577 (E_RNA) where: Base-Base interactions energy: -254.961 where: short stacking energy: -111.362 Base-Backbone interact. energy: 0.655 local terms energy: -133.751090 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -348.015857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.015857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.015857 (E_RNA) where: Base-Base interactions energy: -237.042 where: short stacking energy: -109.272 Base-Backbone interact. energy: 0.577 local terms energy: -111.551719 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -254.657628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.657628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.657628 (E_RNA) where: Base-Base interactions energy: -156.958 where: short stacking energy: -79.477 Base-Backbone interact. energy: 0.600 local terms energy: -98.299578 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -232.375402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.375402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.375402 (E_RNA) where: Base-Base interactions energy: -120.248 where: short stacking energy: -53.426 Base-Backbone interact. energy: 0.649 local terms energy: -112.776186 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -2.729 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -207.854703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.854703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.854703 (E_RNA) where: Base-Base interactions energy: -107.147 where: short stacking energy: -72.497 Base-Backbone interact. energy: -1.080 local terms energy: -99.797787 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -126.004266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.004266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.004266 (E_RNA) where: Base-Base interactions energy: -39.392 where: short stacking energy: -39.168 Base-Backbone interact. energy: -1.157 local terms energy: -85.455328 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: 5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -517.748404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.748404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.748404 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.406 local terms energy: -153.635231 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -554.107612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107612 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -155.114 Base-Backbone interact. energy: 0.767 local terms energy: -156.391989 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -435.452976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.452976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.452976 (E_RNA) where: Base-Base interactions energy: -287.076 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.009 local terms energy: -148.367592 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -429.720766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.720766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.720766 (E_RNA) where: Base-Base interactions energy: -298.615 where: short stacking energy: -127.775 Base-Backbone interact. energy: -2.503 local terms energy: -129.393464 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -387.036375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.036375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036375 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -103.132 Base-Backbone interact. energy: -1.313 local terms energy: -134.759686 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -34.596 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -360.059558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.059558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.059558 (E_RNA) where: Base-Base interactions energy: -226.957 where: short stacking energy: -104.127 Base-Backbone interact. energy: -0.720 local terms energy: -132.381761 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -246.483271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.483271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.483271 (E_RNA) where: Base-Base interactions energy: -143.199 where: short stacking energy: -78.226 Base-Backbone interact. energy: 0.676 local terms energy: -104.272918 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -197.458015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.458015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.458015 (E_RNA) where: Base-Base interactions energy: -101.635 where: short stacking energy: -53.854 Base-Backbone interact. energy: 2.582 local terms energy: -99.006020 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -194.197282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.197282 (E_RNA) where: Base-Base interactions energy: -97.076 where: short stacking energy: -48.775 Base-Backbone interact. energy: -0.583 local terms energy: -98.601249 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -134.149389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.149389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.149389 (E_RNA) where: Base-Base interactions energy: -39.400 where: short stacking energy: -18.215 Base-Backbone interact. energy: -0.734 local terms energy: -94.866895 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: 4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -557.330276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.330276 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.595 local terms energy: -160.219434 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -504.397978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.397978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.397978 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.814 local terms energy: -143.602004 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -440.232935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.232935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.232935 (E_RNA) where: Base-Base interactions energy: -301.037 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.429 local terms energy: -138.766864 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -36.851 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -452.377216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.377216 (E_RNA) where: Base-Base interactions energy: -300.682 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.214 local terms energy: -154.894854 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -374.812815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.812815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.812815 (E_RNA) where: Base-Base interactions energy: -242.380 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.622 local terms energy: -131.811300 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -381.900887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.900887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900887 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.296 local terms energy: -140.858921 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -260.052809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.052809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.052809 (E_RNA) where: Base-Base interactions energy: -154.304 where: short stacking energy: -78.440 Base-Backbone interact. energy: -0.109 local terms energy: -105.639825 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -15.705 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: 66 Temperature: 1.250000 Total energy: -215.105960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.105960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.105960 (E_RNA) where: Base-Base interactions energy: -112.634 where: short stacking energy: -70.973 Base-Backbone interact. energy: -0.223 local terms energy: -102.248735 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -141.931179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.931179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.931179 (E_RNA) where: Base-Base interactions energy: -56.012 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.505 local terms energy: -85.413771 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: 3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -212.061582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.061582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061582 (E_RNA) where: Base-Base interactions energy: -124.785 where: short stacking energy: -68.507 Base-Backbone interact. energy: -1.455 local terms energy: -85.821807 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -553.113188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.113188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.113188 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.561 local terms energy: -151.290917 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -42.229 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -488.596737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.596737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596737 (E_RNA) where: Base-Base interactions energy: -341.829 where: short stacking energy: -134.281 Base-Backbone interact. energy: 0.231 local terms energy: -146.999277 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -38.603 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -449.910978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.910978 (E_RNA) where: Base-Base interactions energy: -303.859 where: short stacking energy: -125.807 Base-Backbone interact. energy: -0.188 local terms energy: -145.864294 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -36.888 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -413.819674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.819674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.819674 (E_RNA) where: Base-Base interactions energy: -282.015 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.513 local terms energy: -131.691594 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -373.594144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.594144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.594144 (E_RNA) where: Base-Base interactions energy: -256.873 where: short stacking energy: -99.871 Base-Backbone interact. energy: 5.922 local terms energy: -122.642977 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -340.438316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.438316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.438316 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.790 local terms energy: -121.134639 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -255.584183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.584183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.584183 (E_RNA) where: Base-Base interactions energy: -144.775 where: short stacking energy: -68.980 Base-Backbone interact. energy: -1.056 local terms energy: -109.752894 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -205.417017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.417017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.417017 (E_RNA) where: Base-Base interactions energy: -102.276 where: short stacking energy: -55.408 Base-Backbone interact. energy: 0.082 local terms energy: -103.223498 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -144.330348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.330348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.330348 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -38.046 Base-Backbone interact. energy: -0.443 local terms energy: -97.977062 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -253.790239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.790239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.790239 (E_RNA) where: Base-Base interactions energy: -156.134 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.390 local terms energy: -97.266143 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -13.216 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -545.623031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.623031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623031 (E_RNA) where: Base-Base interactions energy: -393.593 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.017 local terms energy: -152.013127 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.942 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: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -480.619820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.619820 (E_RNA) where: Base-Base interactions energy: -321.817 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.833 local terms energy: -157.969408 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -38.296 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -459.087913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.087913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.087913 (E_RNA) where: Base-Base interactions energy: -318.137 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.595 local terms energy: -140.355894 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -37.094 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -429.921569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.921569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.921569 (E_RNA) where: Base-Base interactions energy: -291.786 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.177 local terms energy: -137.958605 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -355.793988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.793988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.793988 (E_RNA) where: Base-Base interactions energy: -253.896 where: short stacking energy: -104.456 Base-Backbone interact. energy: -1.285 local terms energy: -101.339367 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -380.007413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.007413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.007413 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.769 local terms energy: -127.481463 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -272.460766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.460766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.460766 (E_RNA) where: Base-Base interactions energy: -151.519 where: short stacking energy: -77.999 Base-Backbone interact. energy: 0.504 local terms energy: -121.445628 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -20.520 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -160.737846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.737846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.737846 (E_RNA) where: Base-Base interactions energy: -74.238 where: short stacking energy: -39.036 Base-Backbone interact. energy: 4.024 local terms energy: -90.524041 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -272.384207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.384207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.384207 (E_RNA) where: Base-Base interactions energy: -166.288 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.764 local terms energy: -105.332926 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -158.141936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.141936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.141936 (E_RNA) where: Base-Base interactions energy: -58.751 where: short stacking energy: -46.296 Base-Backbone interact. energy: -0.389 local terms energy: -99.002147 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -550.516851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.516851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516851 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -142.186 Base-Backbone interact. energy: 0.405 local terms energy: -154.563165 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -40.851 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -470.085951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.085951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085951 (E_RNA) where: Base-Base interactions energy: -327.942 where: short stacking energy: -124.734 Base-Backbone interact. energy: 1.021 local terms energy: -143.164421 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -35.496 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -460.242376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.242376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.242376 (E_RNA) where: Base-Base interactions energy: -307.379 where: short stacking energy: -134.069 Base-Backbone interact. energy: 0.334 local terms energy: -153.197321 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -424.945728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.945728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.945728 (E_RNA) where: Base-Base interactions energy: -285.793 where: short stacking energy: -115.976 Base-Backbone interact. energy: -1.180 local terms energy: -138.232952 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -351.989808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.989808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.989808 (E_RNA) where: Base-Base interactions energy: -230.554 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.317 local terms energy: -121.119234 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -365.805068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.805068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.805068 (E_RNA) where: Base-Base interactions energy: -243.836 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.801 local terms energy: -121.168475 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -249.214537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.214537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.214537 (E_RNA) where: Base-Base interactions energy: -138.217 where: short stacking energy: -56.920 Base-Backbone interact. energy: -1.071 local terms energy: -109.926620 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -10.450 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -276.772837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.772837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.772837 (E_RNA) where: Base-Base interactions energy: -168.345 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.168 local terms energy: -108.259318 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -12.126 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: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -146.032046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.032046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.032046 (E_RNA) where: Base-Base interactions energy: -68.476 where: short stacking energy: -44.329 Base-Backbone interact. energy: -1.875 local terms energy: -75.681772 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: 4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -128.741558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.741558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.741558 (E_RNA) where: Base-Base interactions energy: -43.828 where: short stacking energy: -27.751 Base-Backbone interact. energy: -1.090 local terms energy: -83.823965 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: 4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -552.798287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.798287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.798287 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -142.509 Base-Backbone interact. energy: -2.164 local terms energy: -162.151696 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -481.056368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.056368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.056368 (E_RNA) where: Base-Base interactions energy: -336.636 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.779 local terms energy: -143.865587 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -478.663604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.663604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.663604 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.251 local terms energy: -147.690585 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -42.412 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -427.539225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.539225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.539225 (E_RNA) where: Base-Base interactions energy: -282.124 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.288 local terms energy: -145.126772 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -380.411254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.411254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.411254 (E_RNA) where: Base-Base interactions energy: -239.300 where: short stacking energy: -109.072 Base-Backbone interact. energy: -0.977 local terms energy: -140.134001 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -336.456180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.456180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.456180 (E_RNA) where: Base-Base interactions energy: -222.493 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.999 local terms energy: -112.964404 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -342.732446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.732446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.732446 (E_RNA) where: Base-Base interactions energy: -234.148 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.403 local terms energy: -108.181382 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -233.241412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.241412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.241412 (E_RNA) where: Base-Base interactions energy: -127.001 where: short stacking energy: -64.414 Base-Backbone interact. energy: 1.208 local terms energy: -107.448980 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -15.259 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -147.692750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.692750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.692750 (E_RNA) where: Base-Base interactions energy: -53.060 where: short stacking energy: -40.922 Base-Backbone interact. energy: 0.598 local terms energy: -95.231007 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -3.356 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: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -134.395503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.395503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.395503 (E_RNA) where: Base-Base interactions energy: -56.988 where: short stacking energy: -29.320 Base-Backbone interact. energy: -0.679 local terms energy: -76.728108 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: 6.864 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -542.085468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.085468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.085468 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -145.230 Base-Backbone interact. energy: 0.082 local terms energy: -159.715442 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -501.268095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.268095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.268095 (E_RNA) where: Base-Base interactions energy: -359.780 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.942 local terms energy: -140.546107 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -18.446 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: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -479.484961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.484961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.484961 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.089 local terms energy: -147.245480 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -42.510 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -423.376213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.376213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.376213 (E_RNA) where: Base-Base interactions energy: -278.810 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.582 local terms energy: -145.100378 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -29.310 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -374.560713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.560713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.560713 (E_RNA) where: Base-Base interactions energy: -249.964 where: short stacking energy: -107.171 Base-Backbone interact. energy: 2.277 local terms energy: -127.482007 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -362.376054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.376054 (E_RNA) where: Base-Base interactions energy: -226.734 where: short stacking energy: -96.479 Base-Backbone interact. energy: -1.042 local terms energy: -134.599707 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -312.252191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.252191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.252191 (E_RNA) where: Base-Base interactions energy: -211.456 where: short stacking energy: -100.105 Base-Backbone interact. energy: 0.966 local terms energy: -101.762438 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -155.616928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.616928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.616928 (E_RNA) where: Base-Base interactions energy: -57.415 where: short stacking energy: -46.996 Base-Backbone interact. energy: 0.947 local terms energy: -99.149625 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -208.116502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.116502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.116502 (E_RNA) where: Base-Base interactions energy: -114.772 where: short stacking energy: -64.006 Base-Backbone interact. energy: 0.334 local terms energy: -93.968663 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -128.509244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.509244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.509244 (E_RNA) where: Base-Base interactions energy: -51.066 where: short stacking energy: -49.931 Base-Backbone interact. energy: -0.392 local terms energy: -77.780749 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -550.567082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.567082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567082 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.186 local terms energy: -146.374163 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -43.780 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: 72 Temperature: 0.950000 Total energy: -511.782277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.782277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782277 (E_RNA) where: Base-Base interactions energy: -359.773 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.904 local terms energy: -151.105890 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -486.680665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.680665 (E_RNA) where: Base-Base interactions energy: -332.094 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.419 local terms energy: -154.167134 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -38.337 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -424.280688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.280688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.280688 (E_RNA) where: Base-Base interactions energy: -278.388 where: short stacking energy: -128.495 Base-Backbone interact. energy: -1.714 local terms energy: -144.178874 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -366.694058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694058 (E_RNA) where: Base-Base interactions energy: -234.716 where: short stacking energy: -98.365 Base-Backbone interact. energy: -0.710 local terms energy: -133.378256 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -340.146041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.146041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146041 (E_RNA) where: Base-Base interactions energy: -219.965 where: short stacking energy: -101.964 Base-Backbone interact. energy: 0.012 local terms energy: -120.192758 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -25.305 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -335.912926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.912926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.912926 (E_RNA) where: Base-Base interactions energy: -211.468 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.210 local terms energy: -124.234254 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -152.683774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.683774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.683774 (E_RNA) where: Base-Base interactions energy: -68.964 where: short stacking energy: -55.351 Base-Backbone interact. energy: -0.209 local terms energy: -83.510648 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -7.938 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -215.195911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.195911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.195911 (E_RNA) where: Base-Base interactions energy: -108.653 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.264 local terms energy: -106.778228 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -121.479552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.479552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.479552 (E_RNA) where: Base-Base interactions energy: -40.166 where: short stacking energy: -38.372 Base-Backbone interact. energy: 0.173 local terms energy: -81.487082 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -9.727 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: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -555.897105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.897105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.897105 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.894 local terms energy: -156.502977 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -508.764135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.764135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.764135 (E_RNA) where: Base-Base interactions energy: -361.201 where: short stacking energy: -141.222 Base-Backbone interact. energy: -1.255 local terms energy: -146.308344 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -468.683935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.683935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.683935 (E_RNA) where: Base-Base interactions energy: -310.913 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.058 local terms energy: -157.712981 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.740 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: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -415.974959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.974959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.974959 (E_RNA) where: Base-Base interactions energy: -278.527 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.203 local terms energy: -137.244952 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -361.119398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.119398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.119398 (E_RNA) where: Base-Base interactions energy: -235.949 where: short stacking energy: -98.024 Base-Backbone interact. energy: -1.506 local terms energy: -123.862528 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -351.765971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.765971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.765971 (E_RNA) where: Base-Base interactions energy: -232.012 where: short stacking energy: -105.805 Base-Backbone interact. energy: -0.724 local terms energy: -119.030488 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -23.051 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: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -330.234461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.234461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.234461 (E_RNA) where: Base-Base interactions energy: -210.669 where: short stacking energy: -100.711 Base-Backbone interact. energy: 1.012 local terms energy: -120.669958 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -224.557068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.557068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.557068 (E_RNA) where: Base-Base interactions energy: -125.692 where: short stacking energy: -64.614 Base-Backbone interact. energy: -1.488 local terms energy: -97.377664 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -154.937710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.937710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.937710 (E_RNA) where: Base-Base interactions energy: -52.761 where: short stacking energy: -47.657 Base-Backbone interact. energy: -0.524 local terms energy: -105.710290 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -136.030758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.030758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.030758 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -30.543 Base-Backbone interact. energy: -0.527 local terms energy: -96.570413 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -535.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842507 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.300 local terms energy: -156.047265 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -487.690675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.690675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.690675 (E_RNA) where: Base-Base interactions energy: -358.562 where: short stacking energy: -134.424 Base-Backbone interact. energy: -1.160 local terms energy: -127.969414 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -498.950103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.950103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950103 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.014 local terms energy: -154.909364 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -398.309057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.309057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.309057 (E_RNA) where: Base-Base interactions energy: -264.267 where: short stacking energy: -100.128 Base-Backbone interact. energy: -1.318 local terms energy: -132.724138 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -22.456 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -376.777337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.777337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.777337 (E_RNA) where: Base-Base interactions energy: -261.873 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.895 local terms energy: -114.008886 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -21.327 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -358.442096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.442096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.442096 (E_RNA) where: Base-Base interactions energy: -244.776 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.188 local terms energy: -113.478091 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -311.272210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.272210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.272210 (E_RNA) where: Base-Base interactions energy: -194.264 where: short stacking energy: -89.511 Base-Backbone interact. energy: 1.770 local terms energy: -118.778706 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -16.489 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -226.884447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.884447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.884447 (E_RNA) where: Base-Base interactions energy: -120.401 where: short stacking energy: -62.862 Base-Backbone interact. energy: -1.331 local terms energy: -105.152547 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -156.535249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.535249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.535249 (E_RNA) where: Base-Base interactions energy: -67.431 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.342 local terms energy: -88.762980 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: 2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -150.391343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.391343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.391343 (E_RNA) where: Base-Base interactions energy: -49.901 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.474 local terms energy: -100.225650 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -546.090722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.090722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090722 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.617 local terms energy: -155.156958 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -505.337128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.337128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.337128 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.404 local terms energy: -136.501813 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -487.406797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.406797 (E_RNA) where: Base-Base interactions energy: -343.392 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.144 local terms energy: -143.870253 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -400.450569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.450569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.450569 (E_RNA) where: Base-Base interactions energy: -274.518 where: short stacking energy: -109.182 Base-Backbone interact. energy: -1.149 local terms energy: -127.935896 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -405.974877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.974877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.974877 (E_RNA) where: Base-Base interactions energy: -270.100 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.181 local terms energy: -135.693731 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -328.680578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.680578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.680578 (E_RNA) where: Base-Base interactions energy: -212.041 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.802 local terms energy: -115.836778 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -13.084 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -346.612524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.612524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.612524 (E_RNA) where: Base-Base interactions energy: -214.345 where: short stacking energy: -104.562 Base-Backbone interact. energy: -0.653 local terms energy: -131.614293 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -224.471801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.471801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.471801 (E_RNA) where: Base-Base interactions energy: -139.845 where: short stacking energy: -57.206 Base-Backbone interact. energy: -1.012 local terms energy: -83.614749 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -161.565705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.565705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.565705 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -54.132 Base-Backbone interact. energy: 1.553 local terms energy: -71.208872 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: 4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -129.505033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.505033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.505033 (E_RNA) where: Base-Base interactions energy: -52.175 where: short stacking energy: -33.610 Base-Backbone interact. energy: -1.048 local terms energy: -76.282862 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -2.621 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -551.123044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.123044 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -147.060 Base-Backbone interact. energy: 1.279 local terms energy: -168.285996 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -40.268 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -512.046325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.046325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046325 (E_RNA) where: Base-Base interactions energy: -348.702 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.226 local terms energy: -163.118529 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -478.612081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.612081 (E_RNA) where: Base-Base interactions energy: -331.404 where: short stacking energy: -125.306 Base-Backbone interact. energy: -1.455 local terms energy: -145.753122 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -374.338706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.338706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.338706 (E_RNA) where: Base-Base interactions energy: -270.246 where: short stacking energy: -100.185 Base-Backbone interact. energy: -1.002 local terms energy: -108.522493 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -398.117800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.117800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.117800 (E_RNA) where: Base-Base interactions energy: -261.499 where: short stacking energy: -108.296 Base-Backbone interact. energy: -1.257 local terms energy: -135.361721 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -325.338740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.338740 (E_RNA) where: Base-Base interactions energy: -204.652 where: short stacking energy: -93.093 Base-Backbone interact. energy: -1.001 local terms energy: -119.686689 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -20.016 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -315.653823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.653823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.653823 (E_RNA) where: Base-Base interactions energy: -208.294 where: short stacking energy: -93.697 Base-Backbone interact. energy: 0.255 local terms energy: -107.614966 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -261.668440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.668440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.668440 (E_RNA) where: Base-Base interactions energy: -167.587 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.550 local terms energy: -93.531671 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -13.367 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -143.703968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.703968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.703968 (E_RNA) where: Base-Base interactions energy: -60.484 where: short stacking energy: -44.821 Base-Backbone interact. energy: 0.006 local terms energy: -83.225531 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -0.724 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -143.619337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.619337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.619337 (E_RNA) where: Base-Base interactions energy: -58.552 where: short stacking energy: -43.294 Base-Backbone interact. energy: -1.458 local terms energy: -83.609135 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: 4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -559.513688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513688 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -144.024 Base-Backbone interact. energy: -1.269 local terms energy: -162.762451 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -29.298 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -508.797662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.797662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.797662 (E_RNA) where: Base-Base interactions energy: -356.110 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.012 local terms energy: -152.676223 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -459.363648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.363648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.363648 (E_RNA) where: Base-Base interactions energy: -313.024 where: short stacking energy: -121.099 Base-Backbone interact. energy: -0.537 local terms energy: -145.802500 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -32.610 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -426.390398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.390398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.390398 (E_RNA) where: Base-Base interactions energy: -292.483 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.146 local terms energy: -133.888092 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -425.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.038027 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -116.634 Base-Backbone interact. energy: -1.171 local terms energy: -142.140044 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -333.717926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.717926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.717926 (E_RNA) where: Base-Base interactions energy: -213.503 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.834 local terms energy: -119.380773 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -324.070873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.070873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.070873 (E_RNA) where: Base-Base interactions energy: -203.389 where: short stacking energy: -91.940 Base-Backbone interact. energy: -0.094 local terms energy: -120.587849 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -251.308517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.308517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.308517 (E_RNA) where: Base-Base interactions energy: -150.254 where: short stacking energy: -65.186 Base-Backbone interact. energy: -0.248 local terms energy: -100.807069 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -241.161186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.161186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.161186 (E_RNA) where: Base-Base interactions energy: -149.558 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.502 local terms energy: -91.100830 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -127.070925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.070925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.070925 (E_RNA) where: Base-Base interactions energy: -38.933 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.772 local terms energy: -87.366459 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -558.134536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.134536 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.463 local terms energy: -151.655419 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -522.888716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888716 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.002 local terms energy: -153.817584 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -492.592394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.592394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.592394 (E_RNA) where: Base-Base interactions energy: -343.530 where: short stacking energy: -134.867 Base-Backbone interact. energy: -0.578 local terms energy: -148.484821 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -417.510768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.510768 (E_RNA) where: Base-Base interactions energy: -280.729 where: short stacking energy: -124.042 Base-Backbone interact. energy: -0.383 local terms energy: -136.398749 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -426.323547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.323547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.323547 (E_RNA) where: Base-Base interactions energy: -299.102 where: short stacking energy: -118.572 Base-Backbone interact. energy: -1.651 local terms energy: -127.040030 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -332.249095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.249095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.249095 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -88.517 Base-Backbone interact. energy: -1.271 local terms energy: -102.138624 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -343.871055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.871055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.871055 (E_RNA) where: Base-Base interactions energy: -221.674 where: short stacking energy: -106.210 Base-Backbone interact. energy: -0.348 local terms energy: -121.848626 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -26.120 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -277.596828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.596828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.596828 (E_RNA) where: Base-Base interactions energy: -174.266 where: short stacking energy: -82.188 Base-Backbone interact. energy: -2.351 local terms energy: -100.980456 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -247.650411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.650411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.650411 (E_RNA) where: Base-Base interactions energy: -160.668 where: short stacking energy: -75.508 Base-Backbone interact. energy: 3.784 local terms energy: -90.766867 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -135.163463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.163463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.163463 (E_RNA) where: Base-Base interactions energy: -54.079 where: short stacking energy: -44.337 Base-Backbone interact. energy: -0.504 local terms energy: -81.998273 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -553.974827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.974827 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.010 local terms energy: -152.764183 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -41.130 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -497.064870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.064870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.064870 (E_RNA) where: Base-Base interactions energy: -344.805 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.706 local terms energy: -151.554041 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -503.836429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.836429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.836429 (E_RNA) where: Base-Base interactions energy: -340.189 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.288 local terms energy: -163.359073 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -419.399585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.399585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.399585 (E_RNA) where: Base-Base interactions energy: -298.378 where: short stacking energy: -107.936 Base-Backbone interact. energy: -0.430 local terms energy: -120.590924 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -444.311067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.311067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.311067 (E_RNA) where: Base-Base interactions energy: -300.489 where: short stacking energy: -118.574 Base-Backbone interact. energy: -1.238 local terms energy: -142.584667 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -369.045380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.045380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.045380 (E_RNA) where: Base-Base interactions energy: -238.567 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.866 local terms energy: -129.674147 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -347.298059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.298059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.298059 (E_RNA) where: Base-Base interactions energy: -224.729 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.314 local terms energy: -123.318332 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -321.984678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.984678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.984678 (E_RNA) where: Base-Base interactions energy: -210.185 where: short stacking energy: -96.653 Base-Backbone interact. energy: -1.181 local terms energy: -110.618874 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -18.662 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -272.212195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.212195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.212195 (E_RNA) where: Base-Base interactions energy: -166.592 where: short stacking energy: -72.785 Base-Backbone interact. energy: 5.184 local terms energy: -110.803756 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -125.249259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.249259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.249259 (E_RNA) where: Base-Base interactions energy: -45.133 where: short stacking energy: -31.154 Base-Backbone interact. energy: -0.393 local terms energy: -79.722895 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: 8.288 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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -545.564969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.564969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564969 (E_RNA) where: Base-Base interactions energy: -382.882 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.910 local terms energy: -161.772309 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -42.378 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -491.822897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.822897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.822897 (E_RNA) where: Base-Base interactions energy: -345.189 where: short stacking energy: -128.289 Base-Backbone interact. energy: -1.549 local terms energy: -145.084583 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -37.645 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -548.672061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.672061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672061 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.008 local terms energy: -154.234826 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -414.947322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.947322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.947322 (E_RNA) where: Base-Base interactions energy: -283.695 where: short stacking energy: -109.003 Base-Backbone interact. energy: -1.662 local terms energy: -129.783900 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -441.093511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.093511 (E_RNA) where: Base-Base interactions energy: -296.851 where: short stacking energy: -115.546 Base-Backbone interact. energy: -2.487 local terms energy: -141.890084 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -370.204444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.204444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.204444 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.337 local terms energy: -135.672403 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -21.091 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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -352.790134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.790134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.790134 (E_RNA) where: Base-Base interactions energy: -234.188 where: short stacking energy: -100.800 Base-Backbone interact. energy: -0.185 local terms energy: -118.417244 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -300.953165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.953165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.953165 (E_RNA) where: Base-Base interactions energy: -189.882 where: short stacking energy: -82.945 Base-Backbone interact. energy: 0.098 local terms energy: -111.169123 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -275.325348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.325348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.325348 (E_RNA) where: Base-Base interactions energy: -176.612 where: short stacking energy: -79.072 Base-Backbone interact. energy: 0.138 local terms energy: -98.851744 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -128.594294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.594294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.594294 (E_RNA) where: Base-Base interactions energy: -40.703 where: short stacking energy: -30.253 Base-Backbone interact. energy: 0.447 local terms energy: -88.339025 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: 7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -549.088498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.088498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088498 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.652 local terms energy: -152.945196 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -590.590699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.590699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590699 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.260 local terms energy: -178.052164 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -53.848 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -501.612438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.612438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.612438 (E_RNA) where: Base-Base interactions energy: -352.925 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.596 local terms energy: -148.092039 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.793 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -452.424609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.424609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.424609 (E_RNA) where: Base-Base interactions energy: -326.891 where: short stacking energy: -131.413 Base-Backbone interact. energy: -1.082 local terms energy: -124.451557 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -412.420653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.420653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.420653 (E_RNA) where: Base-Base interactions energy: -289.868 where: short stacking energy: -108.351 Base-Backbone interact. energy: -2.001 local terms energy: -120.551411 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -18.944 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: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -358.108360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.108360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.108360 (E_RNA) where: Base-Base interactions energy: -227.613 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.207 local terms energy: -130.288532 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -20.076 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -337.848265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.848265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.848265 (E_RNA) where: Base-Base interactions energy: -222.853 where: short stacking energy: -101.009 Base-Backbone interact. energy: -0.192 local terms energy: -116.321740 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -260.660001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.660001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.660001 (E_RNA) where: Base-Base interactions energy: -165.759 where: short stacking energy: -78.181 Base-Backbone interact. energy: -1.441 local terms energy: -93.459991 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -317.018814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.018814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.018814 (E_RNA) where: Base-Base interactions energy: -207.873 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.260 local terms energy: -108.885562 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -146.792715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.792715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.792715 (E_RNA) where: Base-Base interactions energy: -67.878 where: short stacking energy: -53.845 Base-Backbone interact. energy: 0.210 local terms energy: -80.762698 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -598.245994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.245994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.245994 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.253 local terms energy: -173.440723 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -545.615166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.615166 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.573 local terms energy: -155.916917 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -496.016358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.016358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016358 (E_RNA) where: Base-Base interactions energy: -350.711 where: short stacking energy: -128.853 Base-Backbone interact. energy: 0.259 local terms energy: -145.564183 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -450.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.268392 (E_RNA) where: Base-Base interactions energy: -319.178 where: short stacking energy: -124.387 Base-Backbone interact. energy: -1.020 local terms energy: -130.070684 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -418.559516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.559516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.559516 (E_RNA) where: Base-Base interactions energy: -301.223 where: short stacking energy: -104.768 Base-Backbone interact. energy: 5.111 local terms energy: -125.579640 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -367.558871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.558871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.558871 (E_RNA) where: Base-Base interactions energy: -252.778 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.293 local terms energy: -114.803713 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -341.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.897119 (E_RNA) where: Base-Base interactions energy: -225.479 where: short stacking energy: -92.984 Base-Backbone interact. energy: 0.022 local terms energy: -116.440083 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -23.325 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: 82 Temperature: 1.250000 Total energy: -231.374522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.374522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.374522 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -64.967 Base-Backbone interact. energy: 2.657 local terms energy: -104.121828 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -13.086 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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -269.361635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.361635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.361635 (E_RNA) where: Base-Base interactions energy: -172.874 where: short stacking energy: -76.496 Base-Backbone interact. energy: 2.950 local terms energy: -99.437451 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -141.306411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.306411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.306411 (E_RNA) where: Base-Base interactions energy: -62.316 where: short stacking energy: -43.141 Base-Backbone interact. energy: 0.952 local terms energy: -79.942833 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -591.453783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.453783 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.247 local terms energy: -169.950129 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -530.997301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.997301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997301 (E_RNA) where: Base-Base interactions energy: -368.456 where: short stacking energy: -136.513 Base-Backbone interact. energy: -0.647 local terms energy: -161.894700 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -40.322 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -486.176158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.176158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.176158 (E_RNA) where: Base-Base interactions energy: -346.368 where: short stacking energy: -133.732 Base-Backbone interact. energy: -0.509 local terms energy: -139.299138 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -39.630 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -459.256042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.256042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.256042 (E_RNA) where: Base-Base interactions energy: -311.627 where: short stacking energy: -129.010 Base-Backbone interact. energy: -1.167 local terms energy: -146.462392 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -406.240801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.240801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.240801 (E_RNA) where: Base-Base interactions energy: -277.143 where: short stacking energy: -90.036 Base-Backbone interact. energy: -0.394 local terms energy: -128.704014 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.084 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -375.114983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.114983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.114983 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.053 local terms energy: -141.885950 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -359.045051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.045051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.045051 (E_RNA) where: Base-Base interactions energy: -255.182 where: short stacking energy: -98.940 Base-Backbone interact. energy: -0.603 local terms energy: -103.259820 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -246.923813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.923813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.923813 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -76.139 Base-Backbone interact. energy: 0.057 local terms energy: -103.642902 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -270.382938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.382938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.382938 (E_RNA) where: Base-Base interactions energy: -159.264 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.103 local terms energy: -111.016251 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -125.118843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.118843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.118843 (E_RNA) where: Base-Base interactions energy: -39.819 where: short stacking energy: -29.641 Base-Backbone interact. energy: -0.496 local terms energy: -84.804545 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -596.970947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.970947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970947 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -176.848 Base-Backbone interact. energy: -0.002 local terms energy: -168.557359 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -527.052054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.052054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.052054 (E_RNA) where: Base-Base interactions energy: -375.511 where: short stacking energy: -137.496 Base-Backbone interact. energy: 0.075 local terms energy: -151.615538 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -486.022320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.022320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.022320 (E_RNA) where: Base-Base interactions energy: -336.365 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.540 local terms energy: -149.117848 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -35.647 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -439.102954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.102954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.102954 (E_RNA) where: Base-Base interactions energy: -307.318 where: short stacking energy: -123.489 Base-Backbone interact. energy: 3.565 local terms energy: -135.349324 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -391.981091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.981091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981091 (E_RNA) where: Base-Base interactions energy: -264.615 where: short stacking energy: -105.809 Base-Backbone interact. energy: 0.551 local terms energy: -128.930559 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -388.521058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.521058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.521058 (E_RNA) where: Base-Base interactions energy: -254.613 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.762 local terms energy: -133.146840 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -339.323700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.323700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.323700 (E_RNA) where: Base-Base interactions energy: -219.585 where: short stacking energy: -92.604 Base-Backbone interact. energy: -0.528 local terms energy: -119.211449 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -214.818024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.818024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.818024 (E_RNA) where: Base-Base interactions energy: -115.360 where: short stacking energy: -55.893 Base-Backbone interact. energy: 1.467 local terms energy: -101.406810 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -253.986312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.986312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.986312 (E_RNA) where: Base-Base interactions energy: -148.383 where: short stacking energy: -66.754 Base-Backbone interact. energy: -0.340 local terms energy: -105.263005 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -139.096138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.096138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.096138 (E_RNA) where: Base-Base interactions energy: -53.013 where: short stacking energy: -38.759 Base-Backbone interact. energy: 3.871 local terms energy: -89.954583 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -1.286 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: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -592.041670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041670 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.016 local terms energy: -173.522047 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -546.056792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.056792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.056792 (E_RNA) where: Base-Base interactions energy: -388.292 where: short stacking energy: -141.877 Base-Backbone interact. energy: 1.687 local terms energy: -159.452225 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -38.834 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: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -470.525336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.525336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525336 (E_RNA) where: Base-Base interactions energy: -329.989 where: short stacking energy: -131.578 Base-Backbone interact. energy: -1.429 local terms energy: -139.107296 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -453.841629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.841629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.841629 (E_RNA) where: Base-Base interactions energy: -306.666 where: short stacking energy: -110.922 Base-Backbone interact. energy: -0.289 local terms energy: -146.886360 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -400.779983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.779983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.779983 (E_RNA) where: Base-Base interactions energy: -289.382 where: short stacking energy: -105.550 Base-Backbone interact. energy: -1.043 local terms energy: -112.397600 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -373.658943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.658943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.658943 (E_RNA) where: Base-Base interactions energy: -259.322 where: short stacking energy: -108.881 Base-Backbone interact. energy: -0.370 local terms energy: -113.966310 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -28.746 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -339.028822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.028822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.028822 (E_RNA) where: Base-Base interactions energy: -225.419 where: short stacking energy: -82.458 Base-Backbone interact. energy: 0.012 local terms energy: -113.621689 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -252.799912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.799912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.799912 (E_RNA) where: Base-Base interactions energy: -160.962 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.086 local terms energy: -91.751915 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -226.383044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.383044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.383044 (E_RNA) where: Base-Base interactions energy: -110.769 where: short stacking energy: -50.243 Base-Backbone interact. energy: -0.482 local terms energy: -115.131678 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -131.735690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.735690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.735690 (E_RNA) where: Base-Base interactions energy: -52.217 where: short stacking energy: -42.996 Base-Backbone interact. energy: -0.372 local terms energy: -79.146176 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: 2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -591.097820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.097820 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.003 local terms energy: -172.416815 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -535.980417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.980417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980417 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.760 local terms energy: -149.890504 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -481.936628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.936628 (E_RNA) where: Base-Base interactions energy: -343.411 where: short stacking energy: -133.021 Base-Backbone interact. energy: -0.420 local terms energy: -138.105932 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -452.232632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.232632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.232632 (E_RNA) where: Base-Base interactions energy: -318.982 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.578 local terms energy: -132.672732 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -415.075692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.075692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.075692 (E_RNA) where: Base-Base interactions energy: -284.805 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.875 local terms energy: -129.396092 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -35.271 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -393.611697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.611697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.611697 (E_RNA) where: Base-Base interactions energy: -271.264 where: short stacking energy: -109.627 Base-Backbone interact. energy: -1.453 local terms energy: -120.971870 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -364.527052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.527052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.527052 (E_RNA) where: Base-Base interactions energy: -245.969 where: short stacking energy: -105.323 Base-Backbone interact. energy: 0.918 local terms energy: -119.475694 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -192.298759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.298759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.298759 (E_RNA) where: Base-Base interactions energy: -104.194 where: short stacking energy: -46.396 Base-Backbone interact. energy: -3.535 local terms energy: -84.570279 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -22.001 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -231.745838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.745838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.745838 (E_RNA) where: Base-Base interactions energy: -125.413 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.542 local terms energy: -105.790536 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -136.609476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.609476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.609476 (E_RNA) where: Base-Base interactions energy: -60.993 where: short stacking energy: -47.971 Base-Backbone interact. energy: -1.077 local terms energy: -74.540103 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -590.413665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413665 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.125 local terms energy: -169.579284 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -545.717498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.717498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.717498 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -149.834 Base-Backbone interact. energy: 0.070 local terms energy: -145.486748 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -486.566783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.566783 (E_RNA) where: Base-Base interactions energy: -344.367 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.431 local terms energy: -141.877120 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -480.303328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.303328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.303328 (E_RNA) where: Base-Base interactions energy: -338.989 where: short stacking energy: -132.229 Base-Backbone interact. energy: -0.199 local terms energy: -141.114793 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -401.716268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.716268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.716268 (E_RNA) where: Base-Base interactions energy: -276.003 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.614 local terms energy: -125.102786 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -394.478911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.478911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.478911 (E_RNA) where: Base-Base interactions energy: -272.728 where: short stacking energy: -104.789 Base-Backbone interact. energy: -1.793 local terms energy: -119.957238 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -25.217 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -354.560170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.560170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.560170 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -104.056 Base-Backbone interact. energy: -0.369 local terms energy: -122.065802 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -20.660 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: 87 Temperature: 1.250000 Total energy: -279.018288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.018288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.018288 (E_RNA) where: Base-Base interactions energy: -161.953 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.491 local terms energy: -116.573898 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -201.113921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.113921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.113921 (E_RNA) where: Base-Base interactions energy: -116.024 where: short stacking energy: -54.550 Base-Backbone interact. energy: 0.255 local terms energy: -85.344542 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -122.413754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.413754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.413754 (E_RNA) where: Base-Base interactions energy: -44.021 where: short stacking energy: -37.781 Base-Backbone interact. energy: -1.564 local terms energy: -76.856366 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -15.144 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: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -599.525676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525676 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.588 local terms energy: -172.981797 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -549.329169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.329169 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -147.649 Base-Backbone interact. energy: -0.869 local terms energy: -152.477098 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -38.495 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -479.482712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.482712 (E_RNA) where: Base-Base interactions energy: -339.811 where: short stacking energy: -125.576 Base-Backbone interact. energy: 0.449 local terms energy: -140.239673 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -474.659645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.659645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.659645 (E_RNA) where: Base-Base interactions energy: -335.019 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.473 local terms energy: -139.167170 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -398.302769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.302769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.302769 (E_RNA) where: Base-Base interactions energy: -261.687 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.855 local terms energy: -135.761428 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -26.219 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -383.111408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.111408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.111408 (E_RNA) where: Base-Base interactions energy: -264.461 where: short stacking energy: -103.531 Base-Backbone interact. energy: -1.924 local terms energy: -117.272945 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -360.531692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.531692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.531692 (E_RNA) where: Base-Base interactions energy: -238.691 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.246 local terms energy: -121.594136 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -236.825533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.825533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.825533 (E_RNA) where: Base-Base interactions energy: -139.459 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.695 local terms energy: -96.797922 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -140.217488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.217488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.217488 (E_RNA) where: Base-Base interactions energy: -55.407 where: short stacking energy: -52.822 Base-Backbone interact. energy: -0.561 local terms energy: -84.249102 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -128.159760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.159760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.159760 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -41.909 Base-Backbone interact. energy: 0.600 local terms energy: -85.485501 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -1.630 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: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -594.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023095 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.001 local terms energy: -172.050593 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -538.687437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.687437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.687437 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -142.149 Base-Backbone interact. energy: -0.460 local terms energy: -160.512461 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -42.318 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -477.124700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.124700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.124700 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -126.003 Base-Backbone interact. energy: 0.813 local terms energy: -144.257109 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.091 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -445.831067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.831067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.831067 (E_RNA) where: Base-Base interactions energy: -311.251 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.221 local terms energy: -134.359595 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -424.547178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.547178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.547178 (E_RNA) where: Base-Base interactions energy: -289.444 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.690 local terms energy: -134.412674 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -25.808 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: 89 Temperature: 1.150000 Total energy: -384.142672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.142672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.142672 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -113.211 Base-Backbone interact. energy: -1.477 local terms energy: -120.001754 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -364.386979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.386979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.386979 (E_RNA) where: Base-Base interactions energy: -249.210 where: short stacking energy: -82.441 Base-Backbone interact. energy: -1.877 local terms energy: -113.529443 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -244.408164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.408164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.408164 (E_RNA) where: Base-Base interactions energy: -136.466 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.265 local terms energy: -107.677060 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -140.002145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.002145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.002145 (E_RNA) where: Base-Base interactions energy: -53.051 where: short stacking energy: -38.853 Base-Backbone interact. energy: -0.266 local terms energy: -86.684886 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: 7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -146.483167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.483167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.483167 (E_RNA) where: Base-Base interactions energy: -60.079 where: short stacking energy: -37.486 Base-Backbone interact. energy: 0.016 local terms energy: -86.420295 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -590.435183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435183 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.064 local terms energy: -163.497183 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -552.529166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.529166 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -148.791 Base-Backbone interact. energy: 2.822 local terms energy: -166.789235 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -41.661 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: 90 Temperature: 1.000000 Total energy: -475.069198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.069198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.069198 (E_RNA) where: Base-Base interactions energy: -333.002 where: short stacking energy: -126.498 Base-Backbone interact. energy: 0.428 local terms energy: -142.495284 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -463.801082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.801082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.801082 (E_RNA) where: Base-Base interactions energy: -326.447 where: short stacking energy: -130.092 Base-Backbone interact. energy: -0.175 local terms energy: -137.179350 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -390.722897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.722897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.722897 (E_RNA) where: Base-Base interactions energy: -258.490 where: short stacking energy: -108.586 Base-Backbone interact. energy: -0.405 local terms energy: -131.828042 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -24.263 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -370.950980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.950980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.950980 (E_RNA) where: Base-Base interactions energy: -247.060 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.620 local terms energy: -123.270761 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -369.917991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.917991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.917991 (E_RNA) where: Base-Base interactions energy: -260.642 where: short stacking energy: -103.502 Base-Backbone interact. energy: 2.347 local terms energy: -111.623152 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -231.877723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.877723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.877723 (E_RNA) where: Base-Base interactions energy: -131.874 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.718 local terms energy: -99.285770 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -9.330 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -151.834278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.834278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.834278 (E_RNA) where: Base-Base interactions energy: -49.752 where: short stacking energy: -45.339 Base-Backbone interact. energy: -1.550 local terms energy: -100.531478 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -129.795522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.795522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.795522 (E_RNA) where: Base-Base interactions energy: -38.471 where: short stacking energy: -33.185 Base-Backbone interact. energy: -0.185 local terms energy: -91.438772 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -591.769512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.769512 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.168 local terms energy: -171.454444 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -24.321 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -538.100312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.100312 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -146.460 Base-Backbone interact. energy: 1.025 local terms energy: -156.247377 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -461.275357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.275357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.275357 (E_RNA) where: Base-Base interactions energy: -318.166 where: short stacking energy: -128.855 Base-Backbone interact. energy: 1.137 local terms energy: -144.246269 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -463.149044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.149044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.149044 (E_RNA) where: Base-Base interactions energy: -309.809 where: short stacking energy: -127.312 Base-Backbone interact. energy: -0.594 local terms energy: -152.746265 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -385.944315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.944315 (E_RNA) where: Base-Base interactions energy: -257.418 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.320 local terms energy: -128.206272 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -376.065012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.065012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.065012 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.429 local terms energy: -122.985437 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -362.019461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.019461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.019461 (E_RNA) where: Base-Base interactions energy: -255.398 where: short stacking energy: -94.812 Base-Backbone interact. energy: 0.549 local terms energy: -109.043559 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -233.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.179455 (E_RNA) where: Base-Base interactions energy: -141.921 where: short stacking energy: -75.271 Base-Backbone interact. energy: 0.054 local terms energy: -91.464009 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -143.076723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.076723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.076723 (E_RNA) where: Base-Base interactions energy: -49.547 where: short stacking energy: -47.911 Base-Backbone interact. energy: -0.615 local terms energy: -92.914920 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -4.556 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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -152.472022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.472022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.472022 (E_RNA) where: Base-Base interactions energy: -67.676 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.294 local terms energy: -84.989876 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -598.063119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.063119 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.001 local terms energy: -172.894926 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -524.684485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.684485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.684485 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -142.391 Base-Backbone interact. energy: 0.205 local terms energy: -158.880794 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -477.596294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.596294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.596294 (E_RNA) where: Base-Base interactions energy: -334.486 where: short stacking energy: -134.027 Base-Backbone interact. energy: 1.990 local terms energy: -145.099901 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -483.373513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.373513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373513 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -140.158 Base-Backbone interact. energy: 0.168 local terms energy: -145.322270 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -378.471467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.471467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.471467 (E_RNA) where: Base-Base interactions energy: -248.403 where: short stacking energy: -98.080 Base-Backbone interact. energy: -0.452 local terms energy: -129.616601 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -405.918145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.918145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.918145 (E_RNA) where: Base-Base interactions energy: -279.988 where: short stacking energy: -106.495 Base-Backbone interact. energy: 0.233 local terms energy: -126.162911 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -19.186 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -375.716888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.716888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.716888 (E_RNA) where: Base-Base interactions energy: -265.186 where: short stacking energy: -111.041 Base-Backbone interact. energy: 0.287 local terms energy: -114.713035 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -251.825282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.825282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.825282 (E_RNA) where: Base-Base interactions energy: -138.795 where: short stacking energy: -68.416 Base-Backbone interact. energy: 0.094 local terms energy: -113.124026 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -12.101 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -148.176069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.176069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.176069 (E_RNA) where: Base-Base interactions energy: -58.541 where: short stacking energy: -48.034 Base-Backbone interact. energy: -0.633 local terms energy: -89.002328 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -2.198 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -128.563249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.563249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.563249 (E_RNA) where: Base-Base interactions energy: -61.215 where: short stacking energy: -41.407 Base-Backbone interact. energy: 5.140 local terms energy: -72.488574 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: 4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -595.220141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.220141 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.001 local terms energy: -165.512203 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -51.856 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -496.871681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.871681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.871681 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.224 local terms energy: -144.041498 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -525.925271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.925271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.925271 (E_RNA) where: Base-Base interactions energy: -371.378 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.624 local terms energy: -153.922815 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -457.315109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.315109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.315109 (E_RNA) where: Base-Base interactions energy: -321.725 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.345 local terms energy: -135.244901 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -375.171296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.171296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.171296 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.035 local terms energy: -150.572833 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -365.699656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.699656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.699656 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -107.290 Base-Backbone interact. energy: 0.560 local terms energy: -108.525015 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -412.521437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.521437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.521437 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -117.746 Base-Backbone interact. energy: -1.686 local terms energy: -119.835631 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -268.602142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.602142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.602142 (E_RNA) where: Base-Base interactions energy: -157.923 where: short stacking energy: -66.211 Base-Backbone interact. energy: -0.108 local terms energy: -110.571274 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -162.796473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.796473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.796473 (E_RNA) where: Base-Base interactions energy: -76.206 where: short stacking energy: -39.830 Base-Backbone interact. energy: -0.074 local terms energy: -86.516739 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -131.168787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.168787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.168787 (E_RNA) where: Base-Base interactions energy: -48.214 where: short stacking energy: -40.186 Base-Backbone interact. energy: 8.619 local terms energy: -91.573462 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: 4.618 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -596.507389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507389 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.002 local terms energy: -171.429572 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -506.700070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.700070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700070 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.436 local terms energy: -152.915531 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -39.039 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -531.745496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745496 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.431 local terms energy: -155.091940 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -469.612325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.612325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.612325 (E_RNA) where: Base-Base interactions energy: -315.607 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.313 local terms energy: -153.691936 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.368 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -384.021779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.021779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.021779 (E_RNA) where: Base-Base interactions energy: -253.012 where: short stacking energy: -118.904 Base-Backbone interact. energy: -1.140 local terms energy: -129.870150 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -371.644027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.644027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.644027 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.027 local terms energy: -131.345415 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -440.049981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.049981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.049981 (E_RNA) where: Base-Base interactions energy: -307.917 where: short stacking energy: -122.057 Base-Backbone interact. energy: -0.607 local terms energy: -133.518147 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -295.083409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.083409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.083409 (E_RNA) where: Base-Base interactions energy: -187.150 where: short stacking energy: -88.541 Base-Backbone interact. energy: -0.541 local terms energy: -107.392453 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -157.021053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.021053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.021053 (E_RNA) where: Base-Base interactions energy: -61.515 where: short stacking energy: -51.338 Base-Backbone interact. energy: -0.221 local terms energy: -95.285158 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -3.703 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: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -141.586392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.586392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.586392 (E_RNA) where: Base-Base interactions energy: -51.579 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.912 local terms energy: -89.095306 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -594.108190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.108190 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.338 local terms energy: -174.556525 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -50.016 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -546.387543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.387543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.387543 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.029 local terms energy: -156.548128 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -478.085817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.085817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.085817 (E_RNA) where: Base-Base interactions energy: -348.590 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.825 local terms energy: -128.670107 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -446.473909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.473909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.473909 (E_RNA) where: Base-Base interactions energy: -301.806 where: short stacking energy: -123.095 Base-Backbone interact. energy: -3.254 local terms energy: -141.413548 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -420.506689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.506689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506689 (E_RNA) where: Base-Base interactions energy: -275.231 where: short stacking energy: -111.641 Base-Backbone interact. energy: -0.257 local terms energy: -145.018473 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -451.046250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.046250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.046250 (E_RNA) where: Base-Base interactions energy: -312.030 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.286 local terms energy: -139.396218 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -368.382138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.382138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.382138 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -92.399 Base-Backbone interact. energy: -2.383 local terms energy: -120.583940 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -305.427409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.427409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.427409 (E_RNA) where: Base-Base interactions energy: -191.706 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.420 local terms energy: -113.301649 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -19.688 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -169.769747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.769747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.769747 (E_RNA) where: Base-Base interactions energy: -82.963 where: short stacking energy: -59.164 Base-Backbone interact. energy: -0.705 local terms energy: -86.101567 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -193.342577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.342577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.342577 (E_RNA) where: Base-Base interactions energy: -101.544 where: short stacking energy: -49.738 Base-Backbone interact. energy: 0.001 local terms energy: -91.800338 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -596.886467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886467 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.100 local terms energy: -170.014675 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -544.607401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607401 (E_RNA) where: Base-Base interactions energy: -383.253 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.309 local terms energy: -161.045903 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -43.137 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -493.603647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.603647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603647 (E_RNA) where: Base-Base interactions energy: -352.258 where: short stacking energy: -129.257 Base-Backbone interact. energy: -1.555 local terms energy: -139.790774 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -452.467948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.467948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.467948 (E_RNA) where: Base-Base interactions energy: -323.778 where: short stacking energy: -138.860 Base-Backbone interact. energy: 1.106 local terms energy: -129.795858 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -425.414618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.414618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.414618 (E_RNA) where: Base-Base interactions energy: -286.756 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.975 local terms energy: -137.683631 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -411.030451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.030451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.030451 (E_RNA) where: Base-Base interactions energy: -276.330 where: short stacking energy: -120.703 Base-Backbone interact. energy: 0.274 local terms energy: -134.974228 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -297.697013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.697013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.697013 (E_RNA) where: Base-Base interactions energy: -186.678 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.087 local terms energy: -110.932426 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -350.373919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.373919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.373919 (E_RNA) where: Base-Base interactions energy: -255.149 where: short stacking energy: -100.205 Base-Backbone interact. energy: 4.629 local terms energy: -101.393652 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -178.153730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.153730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.153730 (E_RNA) where: Base-Base interactions energy: -85.244 where: short stacking energy: -35.342 Base-Backbone interact. energy: -1.809 local terms energy: -91.101277 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -166.022927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.022927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.022927 (E_RNA) where: Base-Base interactions energy: -81.392 where: short stacking energy: -40.988 Base-Backbone interact. energy: -0.848 local terms energy: -83.782826 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: 2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -590.572604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572604 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.002 local terms energy: -170.014072 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -523.583314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583314 (E_RNA) where: Base-Base interactions energy: -380.880 where: short stacking energy: -144.481 Base-Backbone interact. energy: 1.693 local terms energy: -144.396315 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -34.060 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -467.666913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.666913 (E_RNA) where: Base-Base interactions energy: -328.298 where: short stacking energy: -122.015 Base-Backbone interact. energy: -2.505 local terms energy: -136.863268 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -466.166367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.166367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.166367 (E_RNA) where: Base-Base interactions energy: -323.749 where: short stacking energy: -119.442 Base-Backbone interact. energy: -1.557 local terms energy: -140.970834 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -460.007320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.007320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.007320 (E_RNA) where: Base-Base interactions energy: -314.181 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.987 local terms energy: -144.839287 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -414.242065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.242065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.242065 (E_RNA) where: Base-Base interactions energy: -279.119 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.954 local terms energy: -134.169091 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -293.127025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.127025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.127025 (E_RNA) where: Base-Base interactions energy: -171.495 where: short stacking energy: -89.164 Base-Backbone interact. energy: -0.053 local terms energy: -121.579735 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.072 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -349.645275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.645275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.645275 (E_RNA) where: Base-Base interactions energy: -237.510 where: short stacking energy: -84.280 Base-Backbone interact. energy: 4.968 local terms energy: -117.103372 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -18.970 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -186.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.547091 (E_RNA) where: Base-Base interactions energy: -80.199 where: short stacking energy: -53.409 Base-Backbone interact. energy: -0.348 local terms energy: -105.999399 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -136.357430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.357430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.357430 (E_RNA) where: Base-Base interactions energy: -51.772 where: short stacking energy: -31.039 Base-Backbone interact. energy: -1.405 local terms energy: -85.180984 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: 0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -522.685129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.685129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.685129 (E_RNA) where: Base-Base interactions energy: -363.994 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.605 local terms energy: -158.085997 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -40.404 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -586.695654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695654 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.521 local terms energy: -168.225213 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -476.499132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.499132 (E_RNA) where: Base-Base interactions energy: -338.673 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.063 local terms energy: -137.763180 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -488.087190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.087190 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -129.897 Base-Backbone interact. energy: -0.059 local terms energy: -145.568246 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -37.676 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: 98 Temperature: 1.100000 Total energy: -481.907846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.907846 (E_RNA) where: Base-Base interactions energy: -335.925 where: short stacking energy: -129.205 Base-Backbone interact. energy: -0.243 local terms energy: -145.739730 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -423.503514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.503514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.503514 (E_RNA) where: Base-Base interactions energy: -283.564 where: short stacking energy: -125.980 Base-Backbone interact. energy: -1.859 local terms energy: -138.079808 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -360.292974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.292974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.292974 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -93.910 Base-Backbone interact. energy: 7.797 local terms energy: -125.495747 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -240.633833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.633833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.633833 (E_RNA) where: Base-Base interactions energy: -126.971 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.665 local terms energy: -112.997099 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -17.175 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: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -264.922159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.922159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.922159 (E_RNA) where: Base-Base interactions energy: -162.990 where: short stacking energy: -73.912 Base-Backbone interact. energy: 1.270 local terms energy: -104.434976 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -135.908023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.908023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.908023 (E_RNA) where: Base-Base interactions energy: -48.671 where: short stacking energy: -45.333 Base-Backbone interact. energy: -0.664 local terms energy: -86.572817 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -6.141 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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -537.232608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.232608 (E_RNA) where: Base-Base interactions energy: -376.358 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.447 local terms energy: -160.428071 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -580.106088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.106088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106088 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.123 local terms energy: -165.657062 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -477.193482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.193482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.193482 (E_RNA) where: Base-Base interactions energy: -332.170 where: short stacking energy: -124.856 Base-Backbone interact. energy: -0.216 local terms energy: -144.806989 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -485.474557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.474557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.474557 (E_RNA) where: Base-Base interactions energy: -352.162 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.624 local terms energy: -132.839807 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -452.440280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.440280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.440280 (E_RNA) where: Base-Base interactions energy: -309.151 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.299 local terms energy: -142.989926 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -389.115006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.115006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.115006 (E_RNA) where: Base-Base interactions energy: -259.367 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.670 local terms energy: -129.077973 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -424.824284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.824284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.824284 (E_RNA) where: Base-Base interactions energy: -293.782 where: short stacking energy: -112.293 Base-Backbone interact. energy: 1.235 local terms energy: -132.277666 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -28.404 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -367.855240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.855240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.855240 (E_RNA) where: Base-Base interactions energy: -245.052 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.038 local terms energy: -122.765319 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -220.150726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.150726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.150726 (E_RNA) where: Base-Base interactions energy: -130.087 where: short stacking energy: -61.562 Base-Backbone interact. energy: 1.975 local terms energy: -92.380169 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -143.312811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.312811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.312811 (E_RNA) where: Base-Base interactions energy: -65.993 where: short stacking energy: -48.536 Base-Backbone interact. energy: 0.568 local terms energy: -77.888138 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -579.961684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961684 (E_RNA) where: Base-Base interactions energy: -401.515 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.005 local terms energy: -178.441691 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -536.669183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.669183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669183 (E_RNA) where: Base-Base interactions energy: -382.744 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.824 local terms energy: -153.101597 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -505.030583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.030583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.030583 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -137.663 Base-Backbone interact. energy: 0.141 local terms energy: -142.216431 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -35.689 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -475.832847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.832847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.832847 (E_RNA) where: Base-Base interactions energy: -335.742 where: short stacking energy: -129.622 Base-Backbone interact. energy: -2.285 local terms energy: -137.805878 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -444.801544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.801544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.801544 (E_RNA) where: Base-Base interactions energy: -313.703 where: short stacking energy: -125.165 Base-Backbone interact. energy: 1.361 local terms energy: -132.544477 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -370.639777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.639777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.639777 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -111.792 Base-Backbone interact. energy: -1.572 local terms energy: -131.376278 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -420.698389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.698389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.698389 (E_RNA) where: Base-Base interactions energy: -289.645 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.435 local terms energy: -130.618369 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -31.124 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -372.382747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.382747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.382747 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -94.374 Base-Backbone interact. energy: 0.804 local terms energy: -120.065942 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -24.219 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -254.588763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.588763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.588763 (E_RNA) where: Base-Base interactions energy: -147.822 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.659 local terms energy: -106.108349 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -8.921 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -134.222266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.222266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.222266 (E_RNA) where: Base-Base interactions energy: -46.795 where: short stacking energy: -28.006 Base-Backbone interact. energy: -1.026 local terms energy: -86.400421 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -0.243 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -578.753917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753917 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.001 local terms energy: -170.295750 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -512.586613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.586613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.586613 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -132.430 Base-Backbone interact. energy: -0.118 local terms energy: -146.509832 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -38.189 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -515.814785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.814785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.814785 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.569 local terms energy: -143.787612 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -485.761209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.761209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.761209 (E_RNA) where: Base-Base interactions energy: -343.837 where: short stacking energy: -141.824 Base-Backbone interact. energy: 0.056 local terms energy: -141.979720 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -439.311137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.311137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.311137 (E_RNA) where: Base-Base interactions energy: -304.150 where: short stacking energy: -120.971 Base-Backbone interact. energy: 2.846 local terms energy: -138.007174 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -34.516 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: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -433.028767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.028767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.028767 (E_RNA) where: Base-Base interactions energy: -300.071 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.735 local terms energy: -132.861947 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -352.942754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.942754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.942754 (E_RNA) where: Base-Base interactions energy: -242.366 where: short stacking energy: -99.853 Base-Backbone interact. energy: -0.676 local terms energy: -109.900568 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -367.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.419129 (E_RNA) where: Base-Base interactions energy: -229.012 where: short stacking energy: -97.246 Base-Backbone interact. energy: 1.665 local terms energy: -140.073028 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -261.684358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.684358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.684358 (E_RNA) where: Base-Base interactions energy: -149.747 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.637 local terms energy: -111.300359 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -139.802135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.802135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.802135 (E_RNA) where: Base-Base interactions energy: -55.443 where: short stacking energy: -33.329 Base-Backbone interact. energy: -0.429 local terms energy: -83.929250 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: 6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -587.577948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.577948 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.506 local terms energy: -159.296534 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.551 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -527.163160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.163160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.163160 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.843 local terms energy: -146.369505 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -521.139734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139734 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -148.958 Base-Backbone interact. energy: 0.255 local terms energy: -148.361966 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -473.830156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.830156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.830156 (E_RNA) where: Base-Base interactions energy: -328.906 where: short stacking energy: -130.202 Base-Backbone interact. energy: -2.042 local terms energy: -145.882021 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -451.675519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.675519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.675519 (E_RNA) where: Base-Base interactions energy: -318.128 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.200 local terms energy: -133.347521 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -36.358 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -434.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.595366 (E_RNA) where: Base-Base interactions energy: -311.923 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.247 local terms energy: -122.425123 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -366.875338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.875338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.875338 (E_RNA) where: Base-Base interactions energy: -245.017 where: short stacking energy: -103.510 Base-Backbone interact. energy: 0.266 local terms energy: -122.123733 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -339.371391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.371391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.371391 (E_RNA) where: Base-Base interactions energy: -219.889 where: short stacking energy: -98.460 Base-Backbone interact. energy: -1.566 local terms energy: -117.916377 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -134.174985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.174985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.174985 (E_RNA) where: Base-Base interactions energy: -42.264 where: short stacking energy: -36.536 Base-Backbone interact. energy: -2.310 local terms energy: -89.600777 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -0.227 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -253.092197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.092197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.092197 (E_RNA) where: Base-Base interactions energy: -151.381 where: short stacking energy: -72.011 Base-Backbone interact. energy: 0.591 local terms energy: -102.301681 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -584.033483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.033483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033483 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.006 local terms energy: -164.639463 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -528.318395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.318395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318395 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.317 local terms energy: -151.774896 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -517.423906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.423906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423906 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.056 local terms energy: -161.948473 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -469.223741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.223741 (E_RNA) where: Base-Base interactions energy: -332.950 where: short stacking energy: -129.412 Base-Backbone interact. energy: -1.919 local terms energy: -134.355192 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -31.575 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -442.379344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.379344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.379344 (E_RNA) where: Base-Base interactions energy: -306.472 where: short stacking energy: -128.347 Base-Backbone interact. energy: -0.912 local terms energy: -134.995356 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -376.911683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.911683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.911683 (E_RNA) where: Base-Base interactions energy: -239.487 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.146 local terms energy: -137.278381 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -24.404 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -429.831724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.831724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.831724 (E_RNA) where: Base-Base interactions energy: -291.596 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.635 local terms energy: -137.600289 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -298.755957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.755957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.755957 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.727 local terms energy: -103.507298 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -147.170421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.170421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.170421 (E_RNA) where: Base-Base interactions energy: -63.779 where: short stacking energy: -37.034 Base-Backbone interact. energy: -0.665 local terms energy: -82.726062 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -196.698356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.698356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.698356 (E_RNA) where: Base-Base interactions energy: -102.654 where: short stacking energy: -53.961 Base-Backbone interact. energy: -0.430 local terms energy: -93.614524 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -7.707 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: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -587.594135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594135 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.049 local terms energy: -163.596718 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.821 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -521.979948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.979948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.979948 (E_RNA) where: Base-Base interactions energy: -366.853 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.724 local terms energy: -154.402735 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -499.693826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.693826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.693826 (E_RNA) where: Base-Base interactions energy: -355.706 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.904 local terms energy: -144.735570 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -464.026921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.026921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.026921 (E_RNA) where: Base-Base interactions energy: -326.981 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.579 local terms energy: -138.014371 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -450.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.552272 (E_RNA) where: Base-Base interactions energy: -318.948 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.736 local terms energy: -130.868218 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -368.492862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.492862 (E_RNA) where: Base-Base interactions energy: -257.224 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.310 local terms energy: -110.958316 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -19.581 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -420.770503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.770503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.770503 (E_RNA) where: Base-Base interactions energy: -287.293 where: short stacking energy: -112.244 Base-Backbone interact. energy: -0.559 local terms energy: -132.919077 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -34.809 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -295.660821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.660821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.660821 (E_RNA) where: Base-Base interactions energy: -176.013 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.645 local terms energy: -119.003166 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -206.125993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.125993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.125993 (E_RNA) where: Base-Base interactions energy: -107.268 where: short stacking energy: -59.065 Base-Backbone interact. energy: -0.233 local terms energy: -98.625561 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -141.125589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.125589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.125589 (E_RNA) where: Base-Base interactions energy: -62.431 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.730 local terms energy: -77.965228 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: 11.584 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -589.577362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.577362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577362 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.398 local terms energy: -167.428097 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -532.378671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378671 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -145.924 Base-Backbone interact. energy: 1.148 local terms energy: -158.756950 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -41.676 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -490.241966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.241966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.241966 (E_RNA) where: Base-Base interactions energy: -348.784 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.353 local terms energy: -144.426138 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -463.991011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.991011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991011 (E_RNA) where: Base-Base interactions energy: -320.102 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.026 local terms energy: -143.862514 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -41.402 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: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -460.082097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.082097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.082097 (E_RNA) where: Base-Base interactions energy: -328.043 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.354 local terms energy: -131.962273 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -432.443084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.443084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.443084 (E_RNA) where: Base-Base interactions energy: -300.456 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.275 local terms energy: -131.711779 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -373.726622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.726622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.726622 (E_RNA) where: Base-Base interactions energy: -249.818 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.360 local terms energy: -123.548088 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -23.590 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: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -269.065011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.065011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.065011 (E_RNA) where: Base-Base interactions energy: -165.708 where: short stacking energy: -72.487 Base-Backbone interact. energy: 0.170 local terms energy: -105.084504 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -177.184004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.184004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.184004 (E_RNA) where: Base-Base interactions energy: -91.839 where: short stacking energy: -62.149 Base-Backbone interact. energy: -1.460 local terms energy: -83.885196 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -1.916 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -145.916756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.916756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.916756 (E_RNA) where: Base-Base interactions energy: -70.931 where: short stacking energy: -49.852 Base-Backbone interact. energy: 7.428 local terms energy: -82.415931 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -581.253255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253255 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.076 local terms energy: -167.688594 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -526.539230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539230 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -141.965 Base-Backbone interact. energy: 3.703 local terms energy: -153.960035 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -523.888036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.888036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.888036 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.169 local terms energy: -149.848938 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -467.552681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.552681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.552681 (E_RNA) where: Base-Base interactions energy: -311.312 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.091 local terms energy: -156.149603 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -37.111 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: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -466.897918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.897918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.897918 (E_RNA) where: Base-Base interactions energy: -329.157 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.185 local terms energy: -137.556067 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -454.985891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.985891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.985891 (E_RNA) where: Base-Base interactions energy: -317.692 where: short stacking energy: -133.916 Base-Backbone interact. energy: -1.583 local terms energy: -137.531171 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -397.750552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.750552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.750552 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.210 local terms energy: -129.025982 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -18.448 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -280.536023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.536023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.536023 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.442 local terms energy: -101.355084 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -20.053 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -172.796071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.796071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.796071 (E_RNA) where: Base-Base interactions energy: -86.657 where: short stacking energy: -54.085 Base-Backbone interact. energy: -0.515 local terms energy: -85.624614 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: 0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -136.312634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.312634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.312634 (E_RNA) where: Base-Base interactions energy: -61.619 where: short stacking energy: -41.825 Base-Backbone interact. energy: 0.065 local terms energy: -74.757761 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: 5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -587.615538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615538 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.056 local terms energy: -170.070151 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -528.844132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.844132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844132 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.105 local terms energy: -149.325001 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -496.296104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.296104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.296104 (E_RNA) where: Base-Base interactions energy: -350.950 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.425 local terms energy: -144.920728 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -39.626 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -464.168013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.168013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.168013 (E_RNA) where: Base-Base interactions energy: -323.095 where: short stacking energy: -130.710 Base-Backbone interact. energy: 1.698 local terms energy: -142.771641 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -483.288693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.288693 (E_RNA) where: Base-Base interactions energy: -336.221 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.321 local terms energy: -147.027161 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -436.522326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.522326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.522326 (E_RNA) where: Base-Base interactions energy: -319.887 where: short stacking energy: -126.554 Base-Backbone interact. energy: 1.215 local terms energy: -120.982659 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -369.036052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.036052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036052 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -96.573 Base-Backbone interact. energy: -0.030 local terms energy: -118.814549 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -277.170742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.170742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.170742 (E_RNA) where: Base-Base interactions energy: -173.774 where: short stacking energy: -73.918 Base-Backbone interact. energy: -1.701 local terms energy: -101.695827 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -8.483 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -132.449903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.449903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.449903 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -50.997 Base-Backbone interact. energy: -0.830 local terms energy: -69.672568 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: 8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -128.061822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.061822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.061822 (E_RNA) where: Base-Base interactions energy: -54.804 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.219 local terms energy: -73.093080 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -4.422 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: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -598.287434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287434 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.576 local terms energy: -176.196774 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -53.417 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -527.863987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.863987 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -151.579 Base-Backbone interact. energy: -1.065 local terms energy: -143.401045 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -513.673278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.673278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.673278 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.464 local terms energy: -141.027974 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -461.024179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.024179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.024179 (E_RNA) where: Base-Base interactions energy: -309.861 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.323 local terms energy: -150.839662 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.724 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -480.762662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.762662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.762662 (E_RNA) where: Base-Base interactions energy: -330.481 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.129 local terms energy: -150.372257 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -414.332650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.332650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.332650 (E_RNA) where: Base-Base interactions energy: -278.506 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.373 local terms energy: -135.453567 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -31.075 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: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -374.640708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.640708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.640708 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.846 local terms energy: -126.074271 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -275.865129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.865129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.865129 (E_RNA) where: Base-Base interactions energy: -160.221 where: short stacking energy: -71.711 Base-Backbone interact. energy: -1.048 local terms energy: -114.596051 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -14.829 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -154.609302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.609302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.609302 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -54.615 Base-Backbone interact. energy: -0.179 local terms energy: -93.411593 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -128.837455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.837455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.837455 (E_RNA) where: Base-Base interactions energy: -33.893 where: short stacking energy: -28.385 Base-Backbone interact. energy: 2.454 local terms energy: -97.398358 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: 6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -595.731740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731740 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.002 local terms energy: -178.188428 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -517.484174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.484174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.484174 (E_RNA) where: Base-Base interactions energy: -364.598 where: short stacking energy: -135.695 Base-Backbone interact. energy: -0.139 local terms energy: -153.118064 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -521.569753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.569753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.569753 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.675 local terms energy: -140.897562 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -464.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.116488 (E_RNA) where: Base-Base interactions energy: -310.873 where: short stacking energy: -139.123 Base-Backbone interact. energy: 1.293 local terms energy: -154.536231 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -445.601960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.601960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.601960 (E_RNA) where: Base-Base interactions energy: -303.828 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.582 local terms energy: -141.191129 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -440.555121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.555121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.555121 (E_RNA) where: Base-Base interactions energy: -325.219 where: short stacking energy: -126.824 Base-Backbone interact. energy: -1.006 local terms energy: -114.329236 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -14.647 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: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -391.702156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.702156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702156 (E_RNA) where: Base-Base interactions energy: -260.279 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.067 local terms energy: -131.355970 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -297.811741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.811741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.811741 (E_RNA) where: Base-Base interactions energy: -180.185 where: short stacking energy: -93.795 Base-Backbone interact. energy: -0.396 local terms energy: -117.615092 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -137.082235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.082235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.082235 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -33.089 Base-Backbone interact. energy: -0.195 local terms energy: -95.773152 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: 5.703 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -142.062409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.062409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.062409 (E_RNA) where: Base-Base interactions energy: -52.860 where: short stacking energy: -45.761 Base-Backbone interact. energy: 1.197 local terms energy: -90.896628 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -9.714 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: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -591.616397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.616397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616397 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.042 local terms energy: -178.347351 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -514.694203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.694203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.694203 (E_RNA) where: Base-Base interactions energy: -367.948 where: short stacking energy: -138.736 Base-Backbone interact. energy: -0.524 local terms energy: -146.221986 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -36.470 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -471.737550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.737550 (E_RNA) where: Base-Base interactions energy: -316.506 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.641 local terms energy: -154.589791 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -42.461 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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -514.290026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.290026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290026 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -138.605 Base-Backbone interact. energy: 0.041 local terms energy: -150.413802 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -453.550944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.550944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.550944 (E_RNA) where: Base-Base interactions energy: -306.464 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.487 local terms energy: -147.067313 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -449.757372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.757372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.757372 (E_RNA) where: Base-Base interactions energy: -326.024 where: short stacking energy: -123.521 Base-Backbone interact. energy: -1.209 local terms energy: -122.524640 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -392.395886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.395886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.395886 (E_RNA) where: Base-Base interactions energy: -263.476 where: short stacking energy: -110.582 Base-Backbone interact. energy: -0.005 local terms energy: -129.118757 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -265.483376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.483376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.483376 (E_RNA) where: Base-Base interactions energy: -156.351 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.121 local terms energy: -109.011093 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -135.495300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.495300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.495300 (E_RNA) where: Base-Base interactions energy: -54.604 where: short stacking energy: -45.538 Base-Backbone interact. energy: 0.854 local terms energy: -81.890759 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -123.456203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.456203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.456203 (E_RNA) where: Base-Base interactions energy: -34.474 where: short stacking energy: -27.565 Base-Backbone interact. energy: -0.702 local terms energy: -88.280457 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -587.248711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248711 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.049 local terms energy: -175.250424 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -28.068 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -517.896553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.896553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.896553 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.202 local terms energy: -143.799048 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -466.993984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.993984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.993984 (E_RNA) where: Base-Base interactions energy: -318.199 where: short stacking energy: -118.186 Base-Backbone interact. energy: 0.064 local terms energy: -148.858157 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -518.795174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.795174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.795174 (E_RNA) where: Base-Base interactions energy: -371.353 where: short stacking energy: -137.699 Base-Backbone interact. energy: -1.690 local terms energy: -145.751552 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -461.455970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.455970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.455970 (E_RNA) where: Base-Base interactions energy: -334.525 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.212 local terms energy: -126.718887 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -32.846 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -434.845740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.845740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.845740 (E_RNA) where: Base-Base interactions energy: -301.551 where: short stacking energy: -117.445 Base-Backbone interact. energy: -1.482 local terms energy: -131.813056 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -22.764 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -356.490074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.490074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.490074 (E_RNA) where: Base-Base interactions energy: -238.623 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.518 local terms energy: -117.348361 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -18.035 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -220.536127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.536127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.536127 (E_RNA) where: Base-Base interactions energy: -124.653 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.155 local terms energy: -95.727521 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -138.630470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.630470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.630470 (E_RNA) where: Base-Base interactions energy: -48.436 where: short stacking energy: -44.446 Base-Backbone interact. energy: 2.179 local terms energy: -92.373047 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -123.290782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.290782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.290782 (E_RNA) where: Base-Base interactions energy: -42.306 where: short stacking energy: -26.867 Base-Backbone interact. energy: -1.694 local terms energy: -79.291221 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: 8.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -588.235380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.235380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235380 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.157 local terms energy: -168.959831 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -514.024414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.024414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.024414 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -136.933 Base-Backbone interact. energy: -0.140 local terms energy: -143.561271 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -527.148586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.148586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148586 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.263 local terms energy: -158.880875 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -458.019200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.019200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.019200 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -123.180 Base-Backbone interact. energy: 1.996 local terms energy: -132.366945 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -481.717369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.717369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.717369 (E_RNA) where: Base-Base interactions energy: -339.201 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.347 local terms energy: -142.169564 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -430.661933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.661933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.661933 (E_RNA) where: Base-Base interactions energy: -305.412 where: short stacking energy: -115.387 Base-Backbone interact. energy: -1.509 local terms energy: -124.469314 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -364.627466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.627466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.627466 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -100.400 Base-Backbone interact. energy: -1.413 local terms energy: -116.961626 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -209.481253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.481253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.481253 (E_RNA) where: Base-Base interactions energy: -114.421 where: short stacking energy: -79.420 Base-Backbone interact. energy: -0.126 local terms energy: -95.656649 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -145.853899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.853899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.853899 (E_RNA) where: Base-Base interactions energy: -55.791 where: short stacking energy: -55.791 Base-Backbone interact. energy: -0.237 local terms energy: -89.825906 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -179.029765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.029765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.029765 (E_RNA) where: Base-Base interactions energy: -72.799 where: short stacking energy: -48.039 Base-Backbone interact. energy: 0.711 local terms energy: -106.941987 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -601.599744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.599744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599744 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -175.648 Base-Backbone interact. energy: -0.005 local terms energy: -170.350138 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -525.539052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.539052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.539052 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.462 local terms energy: -151.030337 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -517.314506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.314506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.314506 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -145.324 Base-Backbone interact. energy: -0.033 local terms energy: -146.624152 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -531.229577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.229577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.229577 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -141.783 Base-Backbone interact. energy: 0.586 local terms energy: -137.316474 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -42.990 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -457.778210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.778210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.778210 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.071 local terms energy: -132.700660 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -424.858134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.858134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.858134 (E_RNA) where: Base-Base interactions energy: -299.117 where: short stacking energy: -123.820 Base-Backbone interact. energy: 0.029 local terms energy: -125.770748 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -379.138490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.138490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.138490 (E_RNA) where: Base-Base interactions energy: -252.237 where: short stacking energy: -109.265 Base-Backbone interact. energy: 0.894 local terms energy: -127.796369 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -167.130624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.130624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.130624 (E_RNA) where: Base-Base interactions energy: -71.540 where: short stacking energy: -34.176 Base-Backbone interact. energy: -0.400 local terms energy: -96.900714 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.364 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: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -147.396623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.396623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.396623 (E_RNA) where: Base-Base interactions energy: -53.431 where: short stacking energy: -48.443 Base-Backbone interact. energy: -0.404 local terms energy: -93.562538 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -2.143 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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -120.304350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.304350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.304350 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -29.388 Base-Backbone interact. energy: -0.410 local terms energy: -79.315001 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: 0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -588.526910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.526910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526910 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.002 local terms energy: -169.957468 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -544.853026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.853026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853026 (E_RNA) where: Base-Base interactions energy: -385.254 where: short stacking energy: -147.496 Base-Backbone interact. energy: -2.242 local terms energy: -157.783517 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -554.121973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.121973 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.246 local terms energy: -153.172455 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -507.276291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.276291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276291 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -138.918 Base-Backbone interact. energy: -1.170 local terms energy: -147.368490 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -39.135 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -454.284731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.284731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.284731 (E_RNA) where: Base-Base interactions energy: -329.721 where: short stacking energy: -130.114 Base-Backbone interact. energy: 4.572 local terms energy: -129.136237 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -36.682 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -419.449383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.449383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.449383 (E_RNA) where: Base-Base interactions energy: -285.775 where: short stacking energy: -109.256 Base-Backbone interact. energy: -0.898 local terms energy: -132.952288 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -377.030494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.030494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.030494 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -109.571 Base-Backbone interact. energy: -0.825 local terms energy: -127.917294 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -27.987 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -159.870685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.870685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.870685 (E_RNA) where: Base-Base interactions energy: -50.485 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.142 local terms energy: -109.244211 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -144.859331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.859331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.859331 (E_RNA) where: Base-Base interactions energy: -57.153 where: short stacking energy: -44.769 Base-Backbone interact. energy: -0.511 local terms energy: -87.196010 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -1.335 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -154.936987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.936987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.936987 (E_RNA) where: Base-Base interactions energy: -57.679 where: short stacking energy: -31.836 Base-Backbone interact. energy: -0.374 local terms energy: -97.889565 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: 5.058 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -597.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824496 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.001 local terms energy: -167.898982 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -564.609232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609232 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.004 local terms energy: -165.986959 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.241 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -545.550852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.550852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550852 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.683 local terms energy: -161.074806 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -502.291976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.291976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.291976 (E_RNA) where: Base-Base interactions energy: -360.059 where: short stacking energy: -140.149 Base-Backbone interact. energy: 1.977 local terms energy: -144.210154 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -460.717911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.717911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.717911 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.764 local terms energy: -145.518156 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -37.266 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -383.787390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.787390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.787390 (E_RNA) where: Base-Base interactions energy: -246.522 where: short stacking energy: -107.802 Base-Backbone interact. energy: -0.679 local terms energy: -136.586996 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -413.001291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.001291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.001291 (E_RNA) where: Base-Base interactions energy: -284.146 where: short stacking energy: -112.604 Base-Backbone interact. energy: -1.774 local terms energy: -127.081812 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -169.067646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.067646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.067646 (E_RNA) where: Base-Base interactions energy: -76.485 where: short stacking energy: -46.302 Base-Backbone interact. energy: -1.754 local terms energy: -90.827874 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -20.248 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -138.195928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.195928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.195928 (E_RNA) where: Base-Base interactions energy: -45.197 where: short stacking energy: -35.863 Base-Backbone interact. energy: -0.953 local terms energy: -92.046080 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: 3.587 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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -196.052469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.052469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.052469 (E_RNA) where: Base-Base interactions energy: -105.758 where: short stacking energy: -55.945 Base-Backbone interact. energy: 0.180 local terms energy: -90.474497 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -12.989 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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -590.779754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.779754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779754 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.093 local terms energy: -166.482356 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -575.411666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.411666 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -161.788193 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.204 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: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -533.326930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.326930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.326930 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.163 local terms energy: -149.190612 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -487.263613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.263613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.263613 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -133.590 Base-Backbone interact. energy: -1.624 local terms energy: -139.787465 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -403.789266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.789266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.789266 (E_RNA) where: Base-Base interactions energy: -277.290 where: short stacking energy: -124.208 Base-Backbone interact. energy: -2.071 local terms energy: -124.427610 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -444.055022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.055022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.055022 (E_RNA) where: Base-Base interactions energy: -308.774 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.911 local terms energy: -134.369823 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -349.138100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.138100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.138100 (E_RNA) where: Base-Base interactions energy: -232.759 where: short stacking energy: -97.626 Base-Backbone interact. energy: -1.166 local terms energy: -115.212396 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -18.092 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -150.648826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.648826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.648826 (E_RNA) where: Base-Base interactions energy: -49.569 where: short stacking energy: -38.182 Base-Backbone interact. energy: 0.150 local terms energy: -101.229960 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: 3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -236.401170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.401170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.401170 (E_RNA) where: Base-Base interactions energy: -132.922 where: short stacking energy: -62.122 Base-Backbone interact. energy: 0.110 local terms energy: -103.589451 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -136.431997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.431997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.431997 (E_RNA) where: Base-Base interactions energy: -45.524 where: short stacking energy: -39.721 Base-Backbone interact. energy: -0.333 local terms energy: -90.931012 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -590.491305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491305 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.444 local terms energy: -170.979426 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -590.110349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110349 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -160.201 Base-Backbone interact. energy: -1.355 local terms energy: -167.913594 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -532.939137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.939137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939137 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.360 local terms energy: -141.309656 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -36.151 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -504.789723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.789723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.789723 (E_RNA) where: Base-Base interactions energy: -354.584 where: short stacking energy: -137.629 Base-Backbone interact. energy: 1.243 local terms energy: -151.448824 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -38.025 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -436.369046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.369046 (E_RNA) where: Base-Base interactions energy: -298.711 where: short stacking energy: -117.243 Base-Backbone interact. energy: 0.224 local terms energy: -137.882035 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -424.570718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.570718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.570718 (E_RNA) where: Base-Base interactions energy: -305.712 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.292 local terms energy: -118.566396 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -34.168 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: 117 Temperature: 1.200000 Total energy: -368.452839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.452839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452839 (E_RNA) where: Base-Base interactions energy: -242.469 where: short stacking energy: -95.598 Base-Backbone interact. energy: -2.799 local terms energy: -123.184877 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -255.615668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.615668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.615668 (E_RNA) where: Base-Base interactions energy: -144.222 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.234 local terms energy: -111.159290 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -17.233 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -145.803010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.803010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.803010 (E_RNA) where: Base-Base interactions energy: -69.841 where: short stacking energy: -34.968 Base-Backbone interact. energy: 0.186 local terms energy: -76.148070 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: 2.920 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -138.259497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.259497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.259497 (E_RNA) where: Base-Base interactions energy: -48.338 where: short stacking energy: -38.927 Base-Backbone interact. energy: -0.925 local terms energy: -89.615586 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -586.022762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.022762 (E_RNA) where: Base-Base interactions energy: -414.870 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.002 local terms energy: -171.150880 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -573.142251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.142251 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.019 local terms energy: -166.417249 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -516.281051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.281051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281051 (E_RNA) where: Base-Base interactions energy: -371.511 where: short stacking energy: -139.019 Base-Backbone interact. energy: 0.879 local terms energy: -145.649566 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -500.603068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.603068 (E_RNA) where: Base-Base interactions energy: -348.006 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.325 local terms energy: -152.272369 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -451.572347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.572347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.572347 (E_RNA) where: Base-Base interactions energy: -329.665 where: short stacking energy: -118.122 Base-Backbone interact. energy: 0.313 local terms energy: -122.220381 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -408.553768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.553768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.553768 (E_RNA) where: Base-Base interactions energy: -277.700 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.765 local terms energy: -130.089044 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -372.735271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.735271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.735271 (E_RNA) where: Base-Base interactions energy: -247.309 where: short stacking energy: -98.868 Base-Backbone interact. energy: -1.057 local terms energy: -124.369616 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -20.429 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -228.295966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.295966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.295966 (E_RNA) where: Base-Base interactions energy: -121.298 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.331 local terms energy: -106.666853 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -135.879235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.879235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.879235 (E_RNA) where: Base-Base interactions energy: -57.778 where: short stacking energy: -49.867 Base-Backbone interact. energy: 1.940 local terms energy: -81.136770 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: 2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -139.383477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.383477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.383477 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -35.653 Base-Backbone interact. energy: -0.448 local terms energy: -83.906036 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -592.956156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956156 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.001 local terms energy: -168.673255 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.946 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -602.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.752959 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.159 local terms energy: -170.851864 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -499.292703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.292703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.292703 (E_RNA) where: Base-Base interactions energy: -370.021 where: short stacking energy: -144.116 Base-Backbone interact. energy: 1.354 local terms energy: -131.040033 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -489.368381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.368381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.368381 (E_RNA) where: Base-Base interactions energy: -350.996 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.659 local terms energy: -137.713161 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.089 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: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -427.783115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.783115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.783115 (E_RNA) where: Base-Base interactions energy: -296.965 where: short stacking energy: -115.519 Base-Backbone interact. energy: -0.473 local terms energy: -130.344558 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -428.326451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.326451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.326451 (E_RNA) where: Base-Base interactions energy: -292.343 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.575 local terms energy: -135.408808 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -361.157698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.157698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.157698 (E_RNA) where: Base-Base interactions energy: -238.756 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.255 local terms energy: -122.146194 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -167.573626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.573626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.573626 (E_RNA) where: Base-Base interactions energy: -75.199 where: short stacking energy: -51.526 Base-Backbone interact. energy: -0.887 local terms energy: -91.487866 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -231.092743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.092743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.092743 (E_RNA) where: Base-Base interactions energy: -125.221 where: short stacking energy: -63.994 Base-Backbone interact. energy: -0.790 local terms energy: -105.082022 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -3.304 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -140.405660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.405660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.405660 (E_RNA) where: Base-Base interactions energy: -56.630 where: short stacking energy: -38.266 Base-Backbone interact. energy: 1.623 local terms energy: -85.398747 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: 6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -594.696513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696513 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.001 local terms energy: -171.796804 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -572.109169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109169 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.132 local terms energy: -160.986788 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -517.744261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744261 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.417 local terms energy: -144.964401 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -483.197419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.197419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.197419 (E_RNA) where: Base-Base interactions energy: -352.343 where: short stacking energy: -134.590 Base-Backbone interact. energy: 0.259 local terms energy: -131.112638 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -31.712 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -457.281969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.281969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.281969 (E_RNA) where: Base-Base interactions energy: -310.914 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.289 local terms energy: -146.078738 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -428.370275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.370275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.370275 (E_RNA) where: Base-Base interactions energy: -284.997 where: short stacking energy: -114.489 Base-Backbone interact. energy: -0.097 local terms energy: -143.275655 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -368.044640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.044640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.044640 (E_RNA) where: Base-Base interactions energy: -255.900 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.448 local terms energy: -111.696429 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -20.845 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -154.880515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.880515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.880515 (E_RNA) where: Base-Base interactions energy: -65.221 where: short stacking energy: -57.704 Base-Backbone interact. energy: 1.061 local terms energy: -90.839277 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -190.794313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.794313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.794313 (E_RNA) where: Base-Base interactions energy: -86.376 where: short stacking energy: -51.225 Base-Backbone interact. energy: 2.935 local terms energy: -107.353479 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -137.099334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.099334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.099334 (E_RNA) where: Base-Base interactions energy: -52.608 where: short stacking energy: -31.672 Base-Backbone interact. energy: 3.222 local terms energy: -87.713280 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -599.264060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.264060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264060 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.788 local terms energy: -179.041277 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -577.221282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.221282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221282 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.007 local terms energy: -167.162175 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -25.335 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: 121 Temperature: 1.000000 Total energy: -502.967228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.967228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.967228 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -141.271 Base-Backbone interact. energy: -1.834 local terms energy: -132.834794 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -15.921 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: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -502.949110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.949110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.949110 (E_RNA) where: Base-Base interactions energy: -365.003 where: short stacking energy: -134.625 Base-Backbone interact. energy: -0.136 local terms energy: -137.810118 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -447.837039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.837039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.837039 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -121.195 Base-Backbone interact. energy: -1.150 local terms energy: -130.877784 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -29.091 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: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -430.277886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.277886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.277886 (E_RNA) where: Base-Base interactions energy: -298.118 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.143 local terms energy: -132.016942 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -343.687649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.687649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.687649 (E_RNA) where: Base-Base interactions energy: -231.223 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.563 local terms energy: -111.901890 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -171.488781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.488781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.488781 (E_RNA) where: Base-Base interactions energy: -79.392 where: short stacking energy: -50.208 Base-Backbone interact. energy: -1.318 local terms energy: -90.779028 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: 0.077 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -142.913206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.913206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.913206 (E_RNA) where: Base-Base interactions energy: -51.438 where: short stacking energy: -49.215 Base-Backbone interact. energy: 0.055 local terms energy: -91.530179 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -128.937759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.937759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.937759 (E_RNA) where: Base-Base interactions energy: -52.103 where: short stacking energy: -38.719 Base-Backbone interact. energy: 1.723 local terms energy: -78.557436 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -4.123 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -578.173429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.173429 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.001 local terms energy: -165.568242 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.261 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -579.499290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.499290 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.032 local terms energy: -164.144385 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -510.494621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.494621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.494621 (E_RNA) where: Base-Base interactions energy: -360.146 where: short stacking energy: -140.140 Base-Backbone interact. energy: 0.162 local terms energy: -150.510519 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -493.831690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.831690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.831690 (E_RNA) where: Base-Base interactions energy: -348.590 where: short stacking energy: -137.099 Base-Backbone interact. energy: -1.021 local terms energy: -144.220526 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -29.341 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: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -475.247933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.247933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.247933 (E_RNA) where: Base-Base interactions energy: -331.347 where: short stacking energy: -129.871 Base-Backbone interact. energy: -1.167 local terms energy: -142.733981 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -449.989904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.989904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.989904 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.073 local terms energy: -142.076506 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -349.440270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.440270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.440270 (E_RNA) where: Base-Base interactions energy: -228.326 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.921 local terms energy: -120.192883 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -19.241 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -177.086505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.086505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.086505 (E_RNA) where: Base-Base interactions energy: -84.765 where: short stacking energy: -33.374 Base-Backbone interact. energy: -0.590 local terms energy: -91.731701 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: 9.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -167.532971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.532971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.532971 (E_RNA) where: Base-Base interactions energy: -82.958 where: short stacking energy: -53.464 Base-Backbone interact. energy: -0.581 local terms energy: -83.994096 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -143.786232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.786232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.786232 (E_RNA) where: Base-Base interactions energy: -59.310 where: short stacking energy: -41.577 Base-Backbone interact. energy: -1.294 local terms energy: -83.181804 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: 0.755 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -587.142598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142598 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.243 local terms energy: -175.829311 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -52.859 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -589.865911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865911 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.003 local terms energy: -168.661727 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -517.638523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.638523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.638523 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.618 local terms energy: -145.290808 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -38.913 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -475.569712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.569712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.569712 (E_RNA) where: Base-Base interactions energy: -332.412 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.379 local terms energy: -142.778733 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -487.700957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700957 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -122.582 Base-Backbone interact. energy: -0.449 local terms energy: -143.671997 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -441.058724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.058724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.058724 (E_RNA) where: Base-Base interactions energy: -307.987 where: short stacking energy: -122.025 Base-Backbone interact. energy: 0.572 local terms energy: -133.644011 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -368.565513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.565513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.565513 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -110.432 Base-Backbone interact. energy: -0.914 local terms energy: -119.644154 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -195.706280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.706280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.706280 (E_RNA) where: Base-Base interactions energy: -99.612 where: short stacking energy: -56.192 Base-Backbone interact. energy: -0.301 local terms energy: -96.399225 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -145.413559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.413559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.413559 (E_RNA) where: Base-Base interactions energy: -56.591 where: short stacking energy: -35.457 Base-Backbone interact. energy: -0.649 local terms energy: -88.173670 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: 4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -126.323814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.323814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.323814 (E_RNA) where: Base-Base interactions energy: -45.956 where: short stacking energy: -37.313 Base-Backbone interact. energy: -2.375 local terms energy: -78.099166 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: 7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -591.621275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.621275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.621275 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.281 local terms energy: -166.563312 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -576.255769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255769 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.001 local terms energy: -162.221763 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -514.722867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.722867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.722867 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.358 local terms energy: -150.115124 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -491.253113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.253113 (E_RNA) where: Base-Base interactions energy: -350.258 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.500 local terms energy: -140.495442 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -42.219 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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -478.441360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.441360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.441360 (E_RNA) where: Base-Base interactions energy: -350.618 where: short stacking energy: -143.015 Base-Backbone interact. energy: 0.029 local terms energy: -127.851812 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.692 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -442.633801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.633801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.633801 (E_RNA) where: Base-Base interactions energy: -308.373 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.034 local terms energy: -134.989731 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -361.071940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.071940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.071940 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.705 local terms energy: -127.097765 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -22.100 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -159.486070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.486070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.486070 (E_RNA) where: Base-Base interactions energy: -77.653 where: short stacking energy: -56.684 Base-Backbone interact. energy: -0.272 local terms energy: -82.617384 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -134.654399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654399 (E_RNA) where: Base-Base interactions energy: -39.129 where: short stacking energy: -34.228 Base-Backbone interact. energy: 3.263 local terms energy: -98.788579 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -133.561884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.561884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.561884 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -45.111 Base-Backbone interact. energy: 0.825 local terms energy: -88.050343 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.688185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.688185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688185 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.041 local terms energy: -176.282670 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -575.901477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.901477 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.123 local terms energy: -161.675840 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -504.649426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.649426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.649426 (E_RNA) where: Base-Base interactions energy: -361.518 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.149 local terms energy: -142.982654 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -479.308874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.308874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308874 (E_RNA) where: Base-Base interactions energy: -339.232 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.178 local terms energy: -139.899003 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -490.848927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.848927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.848927 (E_RNA) where: Base-Base interactions energy: -356.277 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.227 local terms energy: -134.344592 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -446.823013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.823013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.823013 (E_RNA) where: Base-Base interactions energy: -308.456 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.791 local terms energy: -137.575571 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -365.589925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.589925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589925 (E_RNA) where: Base-Base interactions energy: -237.616 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.450 local terms energy: -129.583120 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -25.138 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -149.539674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.539674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.539674 (E_RNA) where: Base-Base interactions energy: -53.422 where: short stacking energy: -41.988 Base-Backbone interact. energy: 5.552 local terms energy: -101.669769 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -149.152914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.152914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.152914 (E_RNA) where: Base-Base interactions energy: -57.834 where: short stacking energy: -45.886 Base-Backbone interact. energy: 0.424 local terms energy: -91.743148 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -125.498020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.498020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.498020 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -25.579 Base-Backbone interact. energy: 2.485 local terms energy: -88.477269 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: 2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -591.376967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.376967 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.001 local terms energy: -170.585214 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -582.689404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689404 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.010 local terms energy: -165.932472 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -510.380727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.380727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.380727 (E_RNA) where: Base-Base interactions energy: -358.226 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.718 local terms energy: -151.436704 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -516.893918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.893918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.893918 (E_RNA) where: Base-Base interactions energy: -363.962 where: short stacking energy: -137.731 Base-Backbone interact. energy: 0.050 local terms energy: -152.981686 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -467.391676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.391676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391676 (E_RNA) where: Base-Base interactions energy: -317.785 where: short stacking energy: -133.902 Base-Backbone interact. energy: -0.144 local terms energy: -149.462322 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -489.566725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.566725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.566725 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -133.419 Base-Backbone interact. energy: 0.070 local terms energy: -139.783879 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -377.107613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.107613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.107613 (E_RNA) where: Base-Base interactions energy: -252.772 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.841 local terms energy: -124.038750 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -194.019782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.019782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.019782 (E_RNA) where: Base-Base interactions energy: -86.682 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.494 local terms energy: -106.844442 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -5.059 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -177.293544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.293544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293544 (E_RNA) where: Base-Base interactions energy: -79.871 where: short stacking energy: -42.380 Base-Backbone interact. energy: -1.802 local terms energy: -95.620038 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -8.751 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -143.855217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.855217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.855217 (E_RNA) where: Base-Base interactions energy: -61.693 where: short stacking energy: -36.382 Base-Backbone interact. energy: 1.477 local terms energy: -83.639124 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: 6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -596.122124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122124 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.279 local terms energy: -164.541479 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -53.883 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: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -584.222003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.222003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222003 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.044 local terms energy: -161.500729 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -503.037203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.037203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.037203 (E_RNA) where: Base-Base interactions energy: -352.632 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.205 local terms energy: -150.199949 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -523.393754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.393754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.393754 (E_RNA) where: Base-Base interactions energy: -377.174 where: short stacking energy: -148.094 Base-Backbone interact. energy: 1.408 local terms energy: -147.628386 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -467.800119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.800119 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.214 local terms energy: -131.409009 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -488.827094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.827094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.827094 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -134.974 Base-Backbone interact. energy: 1.119 local terms energy: -139.408928 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -36.021 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -387.711490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.711490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.711490 (E_RNA) where: Base-Base interactions energy: -258.301 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.492 local terms energy: -129.159047 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -157.634842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.634842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.634842 (E_RNA) where: Base-Base interactions energy: -66.237 where: short stacking energy: -50.623 Base-Backbone interact. energy: -1.435 local terms energy: -89.962007 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -12.313 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -166.101994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.101994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.101994 (E_RNA) where: Base-Base interactions energy: -93.022 where: short stacking energy: -52.069 Base-Backbone interact. energy: -1.441 local terms energy: -71.638897 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -137.001760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.001760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.001760 (E_RNA) where: Base-Base interactions energy: -47.848 where: short stacking energy: -39.374 Base-Backbone interact. energy: -1.079 local terms energy: -88.074131 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: 2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -591.040395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.040395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040395 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -169.918 Base-Backbone interact. energy: -1.003 local terms energy: -163.511616 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -584.414817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414817 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.001 local terms energy: -167.074882 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.970 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -518.319378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.319378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.319378 (E_RNA) where: Base-Base interactions energy: -377.224 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.324 local terms energy: -140.771339 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -479.456434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.456434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456434 (E_RNA) where: Base-Base interactions energy: -328.490 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.177 local terms energy: -150.789273 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.219 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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -470.547945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.547945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.547945 (E_RNA) where: Base-Base interactions energy: -336.134 where: short stacking energy: -119.744 Base-Backbone interact. energy: 3.204 local terms energy: -137.617814 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.569 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -455.568960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.568960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.568960 (E_RNA) where: Base-Base interactions energy: -303.753 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.049 local terms energy: -151.766697 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.822 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -375.062240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.062240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.062240 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -111.895 Base-Backbone interact. energy: -0.099 local terms energy: -122.819186 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -167.742692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.742692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.742692 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -40.297 Base-Backbone interact. energy: -0.623 local terms energy: -103.372929 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -146.526441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.526441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.526441 (E_RNA) where: Base-Base interactions energy: -57.038 where: short stacking energy: -36.502 Base-Backbone interact. energy: -0.803 local terms energy: -88.685870 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: 1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -142.268250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.268250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.268250 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -49.969 Base-Backbone interact. energy: -1.009 local terms energy: -85.172999 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -582.229600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229600 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.095 local terms energy: -167.193785 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -51.574 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -579.200426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.200426 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.001 local terms energy: -164.934470 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -532.392253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.392253 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -146.973 Base-Backbone interact. energy: 1.551 local terms energy: -155.866820 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -39.264 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -459.055574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.055574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.055574 (E_RNA) where: Base-Base interactions energy: -320.515 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.362 local terms energy: -138.178387 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -487.341442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341442 (E_RNA) where: Base-Base interactions energy: -348.282 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.796 local terms energy: -138.264046 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -383.379010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.379010 (E_RNA) where: Base-Base interactions energy: -258.270 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.360 local terms energy: -124.749144 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -28.563 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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -451.328460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.328460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.328460 (E_RNA) where: Base-Base interactions energy: -303.553 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.704 local terms energy: -147.071398 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -148.465875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.465875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.465875 (E_RNA) where: Base-Base interactions energy: -56.154 where: short stacking energy: -37.370 Base-Backbone interact. energy: 1.164 local terms energy: -94.130405 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -14.484 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: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -154.892082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.892082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.892082 (E_RNA) where: Base-Base interactions energy: -66.951 where: short stacking energy: -50.973 Base-Backbone interact. energy: 1.665 local terms energy: -89.605567 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -137.000545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.000545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.000545 (E_RNA) where: Base-Base interactions energy: -43.622 where: short stacking energy: -38.885 Base-Backbone interact. energy: -0.819 local terms energy: -92.842617 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -591.750337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750337 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.169 local terms energy: -168.580586 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -585.635701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635701 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.044 local terms energy: -169.276887 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -53.422 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -528.045267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.045267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045267 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.398 local terms energy: -148.611713 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -472.994260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.994260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.994260 (E_RNA) where: Base-Base interactions energy: -329.496 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.180 local terms energy: -143.318801 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -40.471 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -471.598051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.598051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.598051 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.404 local terms energy: -142.118660 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -30.836 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -389.398960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.398960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.398960 (E_RNA) where: Base-Base interactions energy: -270.295 where: short stacking energy: -108.395 Base-Backbone interact. energy: -1.086 local terms energy: -118.017349 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -449.262514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.262514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.262514 (E_RNA) where: Base-Base interactions energy: -319.080 where: short stacking energy: -131.587 Base-Backbone interact. energy: 0.097 local terms energy: -130.852730 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -149.521261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.521261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.521261 (E_RNA) where: Base-Base interactions energy: -67.126 where: short stacking energy: -44.646 Base-Backbone interact. energy: -0.970 local terms energy: -81.424943 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: 3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -132.958624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.958624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.958624 (E_RNA) where: Base-Base interactions energy: -35.142 where: short stacking energy: -32.045 Base-Backbone interact. energy: -0.563 local terms energy: -97.253745 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: 1.260 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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -144.607557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.607557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.607557 (E_RNA) where: Base-Base interactions energy: -66.044 where: short stacking energy: -34.183 Base-Backbone interact. energy: -1.700 local terms energy: -76.864130 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: 3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -594.815473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.815473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.815473 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.011 local terms energy: -170.265361 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -26.665 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -585.297034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297034 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.005 local terms energy: -174.429652 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -530.172779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.172779 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -140.402 Base-Backbone interact. energy: -0.341 local terms energy: -142.563411 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -494.699887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.699887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.699887 (E_RNA) where: Base-Base interactions energy: -355.406 where: short stacking energy: -127.227 Base-Backbone interact. energy: -1.024 local terms energy: -138.270148 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -453.306200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.306200 (E_RNA) where: Base-Base interactions energy: -317.171 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.030 local terms energy: -136.104658 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -467.139975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.139975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.139975 (E_RNA) where: Base-Base interactions energy: -332.983 where: short stacking energy: -135.421 Base-Backbone interact. energy: 0.168 local terms energy: -134.325496 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -390.202150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.202150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.202150 (E_RNA) where: Base-Base interactions energy: -257.252 where: short stacking energy: -107.979 Base-Backbone interact. energy: -0.512 local terms energy: -132.560495 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -218.996991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.996991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.996991 (E_RNA) where: Base-Base interactions energy: -111.915 where: short stacking energy: -57.492 Base-Backbone interact. energy: -1.466 local terms energy: -105.615532 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -145.386846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.386846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.386846 (E_RNA) where: Base-Base interactions energy: -64.198 where: short stacking energy: -33.522 Base-Backbone interact. energy: 1.157 local terms energy: -82.823737 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: 3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -180.245748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.245748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.245748 (E_RNA) where: Base-Base interactions energy: -85.420 where: short stacking energy: -33.977 Base-Backbone interact. energy: 0.250 local terms energy: -97.099109 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -597.425360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425360 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.012 local terms energy: -174.716854 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -584.804287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.804287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804287 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.224 local terms energy: -169.112857 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -544.342724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.342724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342724 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -149.925 Base-Backbone interact. energy: 1.314 local terms energy: -157.816091 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -43.382 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -496.771032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.771032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.771032 (E_RNA) where: Base-Base interactions energy: -351.788 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.526 local terms energy: -144.457396 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.694 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: 132 Temperature: 1.100000 Total energy: -483.257784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.257784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.257784 (E_RNA) where: Base-Base interactions energy: -344.225 where: short stacking energy: -135.216 Base-Backbone interact. energy: 2.184 local terms energy: -143.106899 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -445.092899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.092899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.092899 (E_RNA) where: Base-Base interactions energy: -314.264 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.358 local terms energy: -130.471004 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -414.680794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.680794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.680794 (E_RNA) where: Base-Base interactions energy: -288.957 where: short stacking energy: -110.162 Base-Backbone interact. energy: 0.798 local terms energy: -126.521370 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -223.083830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.083830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.083830 (E_RNA) where: Base-Base interactions energy: -133.940 where: short stacking energy: -70.562 Base-Backbone interact. energy: 1.795 local terms energy: -90.939138 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -9.231 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -145.466307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.466307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.466307 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -38.275 Base-Backbone interact. energy: -0.734 local terms energy: -95.347895 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -2.344 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -140.777763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.777763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.777763 (E_RNA) where: Base-Base interactions energy: -55.055 where: short stacking energy: -50.151 Base-Backbone interact. energy: 0.165 local terms energy: -87.374096 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -589.995335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995335 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.295 local terms energy: -169.144920 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -568.805293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.805293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805293 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.011 local terms energy: -163.265359 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -540.259488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.259488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259488 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -150.581 Base-Backbone interact. energy: 0.063 local terms energy: -144.471803 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -40.426 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: 133 Temperature: 1.050000 Total energy: -526.233471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.233471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233471 (E_RNA) where: Base-Base interactions energy: -383.062 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.116 local terms energy: -143.642977 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.873 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: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -491.246990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.246990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246990 (E_RNA) where: Base-Base interactions energy: -354.551 where: short stacking energy: -124.301 Base-Backbone interact. energy: 0.433 local terms energy: -137.129032 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -35.846 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -450.847910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.847910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.847910 (E_RNA) where: Base-Base interactions energy: -319.041 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.175 local terms energy: -131.631716 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -34.401 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -413.116590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.116590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.116590 (E_RNA) where: Base-Base interactions energy: -277.048 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.305 local terms energy: -135.763740 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -231.470605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.470605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.470605 (E_RNA) where: Base-Base interactions energy: -146.341 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.703 local terms energy: -85.597327 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -147.308729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.308729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.308729 (E_RNA) where: Base-Base interactions energy: -45.108 where: short stacking energy: -39.370 Base-Backbone interact. energy: -0.517 local terms energy: -101.683887 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -141.332107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.332107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.332107 (E_RNA) where: Base-Base interactions energy: -35.562 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.212 local terms energy: -105.557701 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -588.919426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919426 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.164 local terms energy: -162.109091 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -584.818517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818517 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.022 local terms energy: -169.364970 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -546.979166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979166 (E_RNA) where: Base-Base interactions energy: -391.385 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.211 local terms energy: -155.383193 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -508.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.888131 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.327 local terms energy: -145.123184 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -493.847897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.847897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.847897 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -130.434 Base-Backbone interact. energy: -0.122 local terms energy: -135.609181 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -446.205008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.205008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.205008 (E_RNA) where: Base-Base interactions energy: -319.749 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.130 local terms energy: -126.326221 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -33.557 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: 134 Temperature: 1.200000 Total energy: -407.152500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.152500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.152500 (E_RNA) where: Base-Base interactions energy: -280.326 where: short stacking energy: -109.665 Base-Backbone interact. energy: -0.167 local terms energy: -126.660224 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -222.883550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.883550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.883550 (E_RNA) where: Base-Base interactions energy: -125.051 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.743 local terms energy: -97.089337 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -147.470542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.470542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.470542 (E_RNA) where: Base-Base interactions energy: -64.704 where: short stacking energy: -39.776 Base-Backbone interact. energy: -0.760 local terms energy: -82.006791 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -131.790449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.790449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.790449 (E_RNA) where: Base-Base interactions energy: -53.493 where: short stacking energy: -45.271 Base-Backbone interact. energy: 0.604 local terms energy: -78.901748 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: 1.198 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: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -600.704353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704353 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.001 local terms energy: -170.486277 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -52.759 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -579.709017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.709017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709017 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.241 local terms energy: -166.690863 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.883 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: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -542.490249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490249 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.196 local terms energy: -162.576998 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -491.623724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.623724 (E_RNA) where: Base-Base interactions energy: -348.950 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.081 local terms energy: -142.794641 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -513.068735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.068735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.068735 (E_RNA) where: Base-Base interactions energy: -364.498 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.372 local terms energy: -148.198495 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -444.793793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.793793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.793793 (E_RNA) where: Base-Base interactions energy: -318.580 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.176 local terms energy: -126.298949 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -429.990972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.990972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.990972 (E_RNA) where: Base-Base interactions energy: -294.990 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.159 local terms energy: -134.841067 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -33.576 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: 135 Temperature: 1.250000 Total energy: -209.565342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.565342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.565342 (E_RNA) where: Base-Base interactions energy: -118.649 where: short stacking energy: -51.575 Base-Backbone interact. energy: -0.626 local terms energy: -90.290789 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -2.610 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -144.257148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.257148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.257148 (E_RNA) where: Base-Base interactions energy: -56.236 where: short stacking energy: -53.810 Base-Backbone interact. energy: -1.026 local terms energy: -87.007846 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -127.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.617146 (E_RNA) where: Base-Base interactions energy: -42.970 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.275 local terms energy: -84.372230 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: 1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -587.158606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158606 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.000 local terms energy: -166.195661 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -590.391194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.391194 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.000 local terms energy: -165.666638 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.645 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -548.806638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806638 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.141 local terms energy: -155.925446 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.097 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: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -497.941546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.941546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.941546 (E_RNA) where: Base-Base interactions energy: -335.214 where: short stacking energy: -129.247 Base-Backbone interact. energy: -1.006 local terms energy: -161.721732 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -504.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.714440 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -140.095 Base-Backbone interact. energy: 1.014 local terms energy: -147.239477 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -448.328732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.328732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.328732 (E_RNA) where: Base-Base interactions energy: -302.247 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.395 local terms energy: -145.686510 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -424.492617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.492617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.492617 (E_RNA) where: Base-Base interactions energy: -288.716 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.984 local terms energy: -134.793248 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -33.345 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -158.626565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.626565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.626565 (E_RNA) where: Base-Base interactions energy: -74.410 where: short stacking energy: -54.352 Base-Backbone interact. energy: -0.692 local terms energy: -83.524450 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -133.241601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.241601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.241601 (E_RNA) where: Base-Base interactions energy: -43.976 where: short stacking energy: -41.759 Base-Backbone interact. energy: -1.398 local terms energy: -89.691130 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -128.183869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.183869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.183869 (E_RNA) where: Base-Base interactions energy: -41.787 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.591 local terms energy: -85.805874 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: 3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -590.434270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434270 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.137 local terms energy: -171.825536 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -591.235312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235312 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.576 local terms energy: -165.566025 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -28.457 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -537.583117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.583117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583117 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.018 local terms energy: -156.884597 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -503.243756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.243756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.243756 (E_RNA) where: Base-Base interactions energy: -364.501 where: short stacking energy: -150.377 Base-Backbone interact. energy: -1.067 local terms energy: -139.088433 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -492.543583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.543583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.543583 (E_RNA) where: Base-Base interactions energy: -352.875 where: short stacking energy: -138.537 Base-Backbone interact. energy: 6.160 local terms energy: -145.828137 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -445.303646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.303646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.303646 (E_RNA) where: Base-Base interactions energy: -313.247 where: short stacking energy: -121.084 Base-Backbone interact. energy: 1.177 local terms energy: -133.233428 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -36.171 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -434.400503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.400503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.400503 (E_RNA) where: Base-Base interactions energy: -298.465 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.019 local terms energy: -135.916747 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -146.624213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.624213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.624213 (E_RNA) where: Base-Base interactions energy: -51.558 where: short stacking energy: -47.933 Base-Backbone interact. energy: -0.454 local terms energy: -94.612328 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -150.777538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.777538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.777538 (E_RNA) where: Base-Base interactions energy: -59.786 where: short stacking energy: -54.042 Base-Backbone interact. energy: -0.310 local terms energy: -90.681247 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -160.089262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.089262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.089262 (E_RNA) where: Base-Base interactions energy: -62.211 where: short stacking energy: -54.358 Base-Backbone interact. energy: -0.451 local terms energy: -97.427251 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -5.997 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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -593.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.137649 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.001 local terms energy: -168.948997 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -591.105457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105457 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.002 local terms energy: -169.593904 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -560.610123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.610123 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -160.131 Base-Backbone interact. energy: 0.313 local terms energy: -153.024490 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.817 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -500.370367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.370367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.370367 (E_RNA) where: Base-Base interactions energy: -364.590 where: short stacking energy: -144.832 Base-Backbone interact. energy: 0.048 local terms energy: -135.828152 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -498.455563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.455563 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.836 local terms energy: -142.289208 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -473.041074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.041074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.041074 (E_RNA) where: Base-Base interactions energy: -330.804 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.093 local terms energy: -142.144079 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -419.913965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.913965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.913965 (E_RNA) where: Base-Base interactions energy: -297.183 where: short stacking energy: -115.948 Base-Backbone interact. energy: -0.613 local terms energy: -122.118166 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -171.991030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.991030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.991030 (E_RNA) where: Base-Base interactions energy: -72.037 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.773 local terms energy: -99.401907 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -151.877497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.877497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.877497 (E_RNA) where: Base-Base interactions energy: -54.391 where: short stacking energy: -45.663 Base-Backbone interact. energy: -0.474 local terms energy: -97.012020 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -144.037429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.037429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.037429 (E_RNA) where: Base-Base interactions energy: -53.560 where: short stacking energy: -45.656 Base-Backbone interact. energy: 0.100 local terms energy: -90.577725 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: 4.923 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: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -590.318069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318069 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.045 local terms energy: -162.444691 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.119 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: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -554.962811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962811 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.150 local terms energy: -155.666759 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.443 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: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -572.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107022 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.042 local terms energy: -157.736346 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -506.720475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.720475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720475 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -138.088 Base-Backbone interact. energy: 2.141 local terms energy: -145.377436 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -480.821859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.821859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.821859 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.414 local terms energy: -136.976588 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.439 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: 139 Temperature: 1.150000 Total energy: -476.693168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.693168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.693168 (E_RNA) where: Base-Base interactions energy: -346.975 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.940 local terms energy: -128.777933 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -34.621 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -407.420460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.420460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.420460 (E_RNA) where: Base-Base interactions energy: -288.547 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.269 local terms energy: -118.604569 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -163.465964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.465964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.465964 (E_RNA) where: Base-Base interactions energy: -81.996 where: short stacking energy: -53.776 Base-Backbone interact. energy: 1.782 local terms energy: -83.251928 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -1.143 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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -159.457227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.457227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.457227 (E_RNA) where: Base-Base interactions energy: -62.556 where: short stacking energy: -57.720 Base-Backbone interact. energy: -0.661 local terms energy: -98.120858 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -139.663671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.663671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.663671 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -42.247 Base-Backbone interact. energy: -0.634 local terms energy: -88.092457 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -11.159 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -592.159305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.159305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159305 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.010 local terms energy: -176.134329 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -567.364344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.364344 (E_RNA) where: Base-Base interactions energy: -404.076 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.269 local terms energy: -163.019176 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -564.790348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790348 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.002 local terms energy: -155.478491 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -495.453048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.453048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.453048 (E_RNA) where: Base-Base interactions energy: -353.605 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.197 local terms energy: -146.041291 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -481.595129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.595129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.595129 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.189 local terms energy: -133.305653 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -501.016953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.016953 (E_RNA) where: Base-Base interactions energy: -350.615 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.079 local terms energy: -150.323334 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -396.813874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.813874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.813874 (E_RNA) where: Base-Base interactions energy: -278.658 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.157 local terms energy: -117.998536 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -177.412997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.412997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.412997 (E_RNA) where: Base-Base interactions energy: -83.059 where: short stacking energy: -66.623 Base-Backbone interact. energy: -0.853 local terms energy: -94.355077 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -131.657899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.657899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.657899 (E_RNA) where: Base-Base interactions energy: -43.014 where: short stacking energy: -42.650 Base-Backbone interact. energy: -0.612 local terms energy: -88.031401 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: 2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -135.436360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.436360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.436360 (E_RNA) where: Base-Base interactions energy: -46.452 where: short stacking energy: -32.395 Base-Backbone interact. energy: 1.703 local terms energy: -90.687384 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -587.371740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371740 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.523 local terms energy: -176.777605 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -581.798952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798952 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.165 local terms energy: -161.104795 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -564.684378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684378 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.324 local terms energy: -160.423409 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.358 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -493.185657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.185657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.185657 (E_RNA) where: Base-Base interactions energy: -354.422 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.330 local terms energy: -138.434055 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -35.706 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -491.101898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.101898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.101898 (E_RNA) where: Base-Base interactions energy: -344.534 where: short stacking energy: -125.641 Base-Backbone interact. energy: 0.259 local terms energy: -146.826470 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -524.209096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209096 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.007 local terms energy: -138.580308 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -409.387800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.387800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.387800 (E_RNA) where: Base-Base interactions energy: -286.917 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.527 local terms energy: -121.943803 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -192.271020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.271020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.271020 (E_RNA) where: Base-Base interactions energy: -90.915 where: short stacking energy: -41.979 Base-Backbone interact. energy: -1.098 local terms energy: -100.258230 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -150.179096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.179096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.179096 (E_RNA) where: Base-Base interactions energy: -70.453 where: short stacking energy: -50.251 Base-Backbone interact. energy: -0.789 local terms energy: -78.937651 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -139.021137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.021137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.021137 (E_RNA) where: Base-Base interactions energy: -58.411 where: short stacking energy: -42.493 Base-Backbone interact. energy: -1.733 local terms energy: -78.876957 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: 6.644 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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -592.654307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654307 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.165 local terms energy: -174.781624 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -572.305486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305486 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.003 local terms energy: -161.566058 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -554.376847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376847 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.027 local terms energy: -163.697670 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -506.258092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.258092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.258092 (E_RNA) where: Base-Base interactions energy: -357.085 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.009 local terms energy: -149.164773 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.665 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -534.250387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.250387 (E_RNA) where: Base-Base interactions energy: -387.586 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.311 local terms energy: -146.354095 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -478.348075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.348075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.348075 (E_RNA) where: Base-Base interactions energy: -336.615 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.303 local terms energy: -144.262492 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -400.410162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.410162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.410162 (E_RNA) where: Base-Base interactions energy: -282.712 where: short stacking energy: -119.272 Base-Backbone interact. energy: 0.409 local terms energy: -118.106936 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -29.793 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -139.159601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.159601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.159601 (E_RNA) where: Base-Base interactions energy: -50.429 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.594 local terms energy: -88.136225 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -161.435243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.435243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.435243 (E_RNA) where: Base-Base interactions energy: -58.078 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.781 local terms energy: -102.575644 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -8.861 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -149.005753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.005753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.005753 (E_RNA) where: Base-Base interactions energy: -76.513 where: short stacking energy: -57.252 Base-Backbone interact. energy: 0.149 local terms energy: -72.641551 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -591.031604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.031604 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.000 local terms energy: -167.351754 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -563.577024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.577024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.577024 (E_RNA) where: Base-Base interactions energy: -410.371 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.170 local terms energy: -154.209452 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.303 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: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -561.202429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202429 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.059 local terms energy: -153.037691 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -542.204236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204236 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.034 local terms energy: -150.182094 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -474.883893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.883893 (E_RNA) where: Base-Base interactions energy: -351.724 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.026 local terms energy: -123.134471 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -477.351169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.351169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.351169 (E_RNA) where: Base-Base interactions energy: -338.803 where: short stacking energy: -128.650 Base-Backbone interact. energy: 1.113 local terms energy: -140.208573 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -437.374890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.374890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.374890 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.197 local terms energy: -120.391611 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -34.274 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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -142.260689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.260689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.260689 (E_RNA) where: Base-Base interactions energy: -54.030 where: short stacking energy: -39.437 Base-Backbone interact. energy: -0.744 local terms energy: -87.486757 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -138.906729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.906729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.906729 (E_RNA) where: Base-Base interactions energy: -58.175 where: short stacking energy: -35.272 Base-Backbone interact. energy: 3.802 local terms energy: -84.534271 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -175.521031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.521031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.521031 (E_RNA) where: Base-Base interactions energy: -93.483 where: short stacking energy: -40.233 Base-Backbone interact. energy: -0.033 local terms energy: -84.757936 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -591.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868950 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.042 local terms energy: -160.807533 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -549.580143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.580143 (E_RNA) where: Base-Base interactions energy: -400.607 where: short stacking energy: -155.131 Base-Backbone interact. energy: 4.457 local terms energy: -153.525789 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -557.122165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.122165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122165 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.005 local terms energy: -154.979967 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -550.002630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.002630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.002630 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.006 local terms energy: -156.099786 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -496.240383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.240383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.240383 (E_RNA) where: Base-Base interactions energy: -348.913 where: short stacking energy: -134.560 Base-Backbone interact. energy: 0.024 local terms energy: -147.351456 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -462.201093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.201093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.201093 (E_RNA) where: Base-Base interactions energy: -325.173 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.756 local terms energy: -136.271401 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -34.020 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -457.351750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.351750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.351750 (E_RNA) where: Base-Base interactions energy: -312.915 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.563 local terms energy: -143.873772 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -151.864411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.864411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.864411 (E_RNA) where: Base-Base interactions energy: -60.850 where: short stacking energy: -51.386 Base-Backbone interact. energy: -0.302 local terms energy: -90.711906 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: 3.576 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -139.392617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.392617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.392617 (E_RNA) where: Base-Base interactions energy: -47.782 where: short stacking energy: -47.694 Base-Backbone interact. energy: -0.002 local terms energy: -91.609164 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -136.294817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.294817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.294817 (E_RNA) where: Base-Base interactions energy: -55.557 where: short stacking energy: -40.967 Base-Backbone interact. energy: 0.600 local terms energy: -81.338190 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -0.645 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -579.055671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.055671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.055671 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.003 local terms energy: -158.934308 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -563.608342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608342 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.308 local terms energy: -151.329881 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -566.923232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.923232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.923232 (E_RNA) where: Base-Base interactions energy: -396.363 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.029 local terms energy: -171.029944 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -25.676 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: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -578.244967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.244967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244967 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.002 local terms energy: -162.919932 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -506.115502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.115502 (E_RNA) where: Base-Base interactions energy: -360.458 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.699 local terms energy: -144.958493 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -38.534 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -460.893916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.893916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.893916 (E_RNA) where: Base-Base interactions energy: -320.437 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.126 local terms energy: -140.330996 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -459.408312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.408312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.408312 (E_RNA) where: Base-Base interactions energy: -328.284 where: short stacking energy: -127.271 Base-Backbone interact. energy: 0.230 local terms energy: -131.354574 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -138.327823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.327823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.327823 (E_RNA) where: Base-Base interactions energy: -43.841 where: short stacking energy: -28.214 Base-Backbone interact. energy: -0.313 local terms energy: -94.173968 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -151.520592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.520592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.520592 (E_RNA) where: Base-Base interactions energy: -64.774 where: short stacking energy: -40.681 Base-Backbone interact. energy: -0.547 local terms energy: -86.199778 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: 4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -141.258322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.258322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.258322 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -46.549 Base-Backbone interact. energy: -1.167 local terms energy: -92.321816 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.037 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -585.388545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.388545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388545 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.217 local terms energy: -166.988671 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -576.844986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844986 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.004 local terms energy: -164.267363 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -590.448672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.448672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448672 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.001 local terms energy: -168.357476 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -566.259198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.259198 (E_RNA) where: Base-Base interactions energy: -405.876 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.003 local terms energy: -160.380308 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -499.710503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.710503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710503 (E_RNA) where: Base-Base interactions energy: -353.988 where: short stacking energy: -129.834 Base-Backbone interact. energy: 1.593 local terms energy: -149.005694 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -448.653685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.653685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.653685 (E_RNA) where: Base-Base interactions energy: -318.851 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.144 local terms energy: -129.659108 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -474.715482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.715482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.715482 (E_RNA) where: Base-Base interactions energy: -333.000 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.203 local terms energy: -141.512282 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -171.150359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.150359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.150359 (E_RNA) where: Base-Base interactions energy: -87.298 where: short stacking energy: -63.711 Base-Backbone interact. energy: -1.004 local terms energy: -82.848226 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -137.448496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.448496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.448496 (E_RNA) where: Base-Base interactions energy: -55.513 where: short stacking energy: -35.488 Base-Backbone interact. energy: -1.039 local terms energy: -80.896310 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: 8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -136.413704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.413704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.413704 (E_RNA) where: Base-Base interactions energy: -44.126 where: short stacking energy: -31.939 Base-Backbone interact. energy: 0.170 local terms energy: -92.457263 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: 4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -577.129078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.129078 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.017 local terms energy: -172.399305 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -28.047 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: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -584.306205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.306205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306205 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.004 local terms energy: -164.929121 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -574.279315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279315 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -172.293098 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -552.576800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576800 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.158 local terms energy: -157.362444 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -47.484 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: 147 Temperature: 1.100000 Total energy: -497.913279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.913279 (E_RNA) where: Base-Base interactions energy: -353.306 where: short stacking energy: -126.823 Base-Backbone interact. energy: 1.177 local terms energy: -145.784917 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -33.131 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -478.282847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.282847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.282847 (E_RNA) where: Base-Base interactions energy: -327.777 where: short stacking energy: -127.457 Base-Backbone interact. energy: -1.125 local terms energy: -149.380790 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -38.817 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -465.670917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.670917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.670917 (E_RNA) where: Base-Base interactions energy: -338.315 where: short stacking energy: -135.019 Base-Backbone interact. energy: 0.544 local terms energy: -127.900112 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -151.097354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.097354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.097354 (E_RNA) where: Base-Base interactions energy: -67.361 where: short stacking energy: -48.276 Base-Backbone interact. energy: 0.286 local terms energy: -84.021884 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -168.378125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.378125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.378125 (E_RNA) where: Base-Base interactions energy: -69.935 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.527 local terms energy: -97.916410 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -135.503672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.503672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.503672 (E_RNA) where: Base-Base interactions energy: -49.388 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.961 local terms energy: -85.155218 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: 3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -591.592639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592639 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.002 local terms energy: -166.765411 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -580.766689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766689 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.001 local terms energy: -162.453575 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -559.337250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337250 (E_RNA) where: Base-Base interactions energy: -411.905 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.082 local terms energy: -147.350631 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.280 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -569.839549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839549 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.002 local terms energy: -167.702709 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.217 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -479.299571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.299571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.299571 (E_RNA) where: Base-Base interactions energy: -337.339 where: short stacking energy: -126.014 Base-Backbone interact. energy: -0.960 local terms energy: -141.001334 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -473.390850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.390850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.390850 (E_RNA) where: Base-Base interactions energy: -323.400 where: short stacking energy: -127.335 Base-Backbone interact. energy: -0.343 local terms energy: -149.648427 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -453.184866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.184866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.184866 (E_RNA) where: Base-Base interactions energy: -315.676 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.120 local terms energy: -137.389513 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -147.398327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.398327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.398327 (E_RNA) where: Base-Base interactions energy: -62.365 where: short stacking energy: -36.926 Base-Backbone interact. energy: -0.843 local terms energy: -84.189771 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: 6.991 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -164.483578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.483578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.483578 (E_RNA) where: Base-Base interactions energy: -65.442 where: short stacking energy: -40.324 Base-Backbone interact. energy: 0.436 local terms energy: -99.477352 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -131.571403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.571403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.571403 (E_RNA) where: Base-Base interactions energy: -64.343 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.753 local terms energy: -66.476053 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: 6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -596.895405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895405 (E_RNA) where: Base-Base interactions energy: -425.437 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.366 local terms energy: -171.594463 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -579.322874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.322874 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -166.302 Base-Backbone interact. energy: -1.232 local terms energy: -170.972474 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -579.147737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.147737 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.041 local terms energy: -159.756263 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -580.920609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.920609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920609 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.587 local terms energy: -164.494656 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -501.445191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.445191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.445191 (E_RNA) where: Base-Base interactions energy: -356.491 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.780 local terms energy: -144.174231 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -475.433741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.433741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433741 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -132.800 Base-Backbone interact. energy: -0.011 local terms energy: -145.081328 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -41.796 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: 149 Temperature: 1.200000 Total energy: -457.919306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.919306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.919306 (E_RNA) where: Base-Base interactions energy: -322.357 where: short stacking energy: -121.911 Base-Backbone interact. energy: 0.956 local terms energy: -136.518607 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -147.756753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.756753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.756753 (E_RNA) where: Base-Base interactions energy: -63.965 where: short stacking energy: -41.254 Base-Backbone interact. energy: -0.362 local terms energy: -83.430376 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -142.312476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.312476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.312476 (E_RNA) where: Base-Base interactions energy: -64.813 where: short stacking energy: -41.600 Base-Backbone interact. energy: -0.151 local terms energy: -77.348402 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -139.583038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.583038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.583038 (E_RNA) where: Base-Base interactions energy: -62.483 where: short stacking energy: -34.595 Base-Backbone interact. energy: 9.216 local terms energy: -86.316499 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -587.863967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.863967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.863967 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.004 local terms energy: -164.690102 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -585.231215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.231215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231215 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.431 local terms energy: -162.277474 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -54.091 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -577.018662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018662 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.004 local terms energy: -163.424359 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.361 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -568.375503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375503 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.003 local terms energy: -156.478082 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -490.393049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.393049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.393049 (E_RNA) where: Base-Base interactions energy: -332.891 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.193 local terms energy: -157.309424 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -467.100108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.100108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.100108 (E_RNA) where: Base-Base interactions energy: -331.452 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.142 local terms energy: -135.506363 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -34.077 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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -463.848382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.848382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848382 (E_RNA) where: Base-Base interactions energy: -333.174 where: short stacking energy: -127.976 Base-Backbone interact. energy: -0.052 local terms energy: -130.622031 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -158.999018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.999018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.999018 (E_RNA) where: Base-Base interactions energy: -65.407 where: short stacking energy: -61.692 Base-Backbone interact. energy: -0.170 local terms energy: -93.891288 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -155.516818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.516818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.516818 (E_RNA) where: Base-Base interactions energy: -65.180 where: short stacking energy: -53.620 Base-Backbone interact. energy: -1.226 local terms energy: -89.904666 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -155.039454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.039454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.039454 (E_RNA) where: Base-Base interactions energy: -70.252 where: short stacking energy: -37.229 Base-Backbone interact. energy: -0.888 local terms energy: -83.899759 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: 5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -584.128615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128615 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.028 local terms energy: -171.274644 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -588.383002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383002 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.002 local terms energy: -171.086761 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -582.746372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746372 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.001 local terms energy: -164.566732 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -571.274118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.274118 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.576 local terms energy: -166.010030 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -475.410869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.410869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.410869 (E_RNA) where: Base-Base interactions energy: -316.270 where: short stacking energy: -123.775 Base-Backbone interact. energy: -0.884 local terms energy: -158.257698 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -34.889 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -485.448248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.448248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.448248 (E_RNA) where: Base-Base interactions energy: -346.745 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.200 local terms energy: -140.908040 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -456.189377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.189377 (E_RNA) where: Base-Base interactions energy: -326.362 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.107 local terms energy: -129.720339 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -135.532475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.532475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.532475 (E_RNA) where: Base-Base interactions energy: -48.417 where: short stacking energy: -36.955 Base-Backbone interact. energy: -0.920 local terms energy: -86.194795 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: 2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -156.389324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.389324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.389324 (E_RNA) where: Base-Base interactions energy: -57.704 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.246 local terms energy: -98.439356 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -123.566439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.566439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.566439 (E_RNA) where: Base-Base interactions energy: -39.582 where: short stacking energy: -34.281 Base-Backbone interact. energy: 0.918 local terms energy: -84.902729 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: 2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -598.295008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295008 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.295 local terms energy: -174.807392 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -581.186072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186072 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.021 local terms energy: -170.752331 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -27.243 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -574.817948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.817948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817948 (E_RNA) where: Base-Base interactions energy: -408.499 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.125 local terms energy: -166.193446 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -556.431265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.431265 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.093 local terms energy: -153.220920 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.864 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -489.136629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.136629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.136629 (E_RNA) where: Base-Base interactions energy: -340.584 where: short stacking energy: -129.615 Base-Backbone interact. energy: -0.303 local terms energy: -148.885289 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -469.574808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.574808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.574808 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -135.902 Base-Backbone interact. energy: 1.145 local terms energy: -123.669608 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -457.877093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.877093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.877093 (E_RNA) where: Base-Base interactions energy: -321.796 where: short stacking energy: -124.960 Base-Backbone interact. energy: 0.183 local terms energy: -137.482513 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -165.479596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.479596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.479596 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -62.882 Base-Backbone interact. energy: 1.598 local terms energy: -100.377507 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -9.077 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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -140.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.362441 (E_RNA) where: Base-Base interactions energy: -53.758 where: short stacking energy: -37.857 Base-Backbone interact. energy: -0.234 local terms energy: -86.370811 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: 3.341 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: 152 Temperature: 1.350000 Total energy: -142.864856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.864856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.864856 (E_RNA) where: Base-Base interactions energy: -56.159 where: short stacking energy: -48.875 Base-Backbone interact. energy: -0.867 local terms energy: -88.484993 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -597.274635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274635 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.001 local terms energy: -165.996469 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.760967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.760967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760967 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.280 local terms energy: -178.564040 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.997 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -579.243853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243853 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.037 local terms energy: -166.547027 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -489.749958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.749958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749958 (E_RNA) where: Base-Base interactions energy: -348.029 where: short stacking energy: -138.882 Base-Backbone interact. energy: -0.246 local terms energy: -143.030550 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -542.609021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.609021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.609021 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.005 local terms energy: -153.816366 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -478.117101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.117101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117101 (E_RNA) where: Base-Base interactions energy: -332.654 where: short stacking energy: -140.635 Base-Backbone interact. energy: -0.112 local terms energy: -145.351619 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -458.895403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.895403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.895403 (E_RNA) where: Base-Base interactions energy: -331.462 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.207 local terms energy: -127.226298 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -145.181714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.181714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.181714 (E_RNA) where: Base-Base interactions energy: -49.313 where: short stacking energy: -43.723 Base-Backbone interact. energy: -0.338 local terms energy: -95.530924 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -136.524167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.524167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.524167 (E_RNA) where: Base-Base interactions energy: -51.349 where: short stacking energy: -42.941 Base-Backbone interact. energy: 0.101 local terms energy: -85.276518 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: 2.666 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: 153 Temperature: 1.350000 Total energy: -130.321607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.321607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.321607 (E_RNA) where: Base-Base interactions energy: -52.042 where: short stacking energy: -49.358 Base-Backbone interact. energy: -0.439 local terms energy: -78.109131 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: 1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -588.215905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.215905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215905 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -168.366 Base-Backbone interact. energy: 0.924 local terms energy: -170.546324 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -52.841 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: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -593.667306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667306 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.164 local terms energy: -171.609267 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -552.627219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.627219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627219 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.019 local terms energy: -160.101717 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.745 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -503.106041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.106041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.106041 (E_RNA) where: Base-Base interactions energy: -351.367 where: short stacking energy: -135.871 Base-Backbone interact. energy: -0.266 local terms energy: -151.472210 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -490.836375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.836375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836375 (E_RNA) where: Base-Base interactions energy: -342.885 where: short stacking energy: -135.327 Base-Backbone interact. energy: -0.451 local terms energy: -147.499614 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -537.108537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.108537 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.339 local terms energy: -154.374763 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -439.321389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.321389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.321389 (E_RNA) where: Base-Base interactions energy: -319.237 where: short stacking energy: -119.940 Base-Backbone interact. energy: -1.282 local terms energy: -118.802527 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -210.407209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.407209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.407209 (E_RNA) where: Base-Base interactions energy: -112.114 where: short stacking energy: -57.163 Base-Backbone interact. energy: -0.334 local terms energy: -97.958853 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -3.846 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -144.812731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.812731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.812731 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -45.168 Base-Backbone interact. energy: -0.767 local terms energy: -92.008488 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -133.247528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.247528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.247528 (E_RNA) where: Base-Base interactions energy: -49.942 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.193 local terms energy: -83.112781 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -584.908643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.908643 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -158.879 Base-Backbone interact. energy: 0.039 local terms energy: -174.777013 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -578.307608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307608 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.041 local terms energy: -161.720236 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -561.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853649 (E_RNA) where: Base-Base interactions energy: -405.437 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.063 local terms energy: -156.353972 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -501.373706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.373706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.373706 (E_RNA) where: Base-Base interactions energy: -349.377 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.101 local terms energy: -151.895613 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -43.609 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -488.846180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.846180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.846180 (E_RNA) where: Base-Base interactions energy: -347.367 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.285 local terms energy: -141.193458 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -41.203 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -517.801009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.801009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.801009 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -138.793 Base-Backbone interact. energy: -0.769 local terms energy: -149.886284 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -462.904433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.904433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.904433 (E_RNA) where: Base-Base interactions energy: -321.035 where: short stacking energy: -124.940 Base-Backbone interact. energy: -0.945 local terms energy: -141.001588 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -218.248524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.248524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.248524 (E_RNA) where: Base-Base interactions energy: -128.143 where: short stacking energy: -50.157 Base-Backbone interact. energy: 0.200 local terms energy: -90.305038 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -151.142295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.142295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.142295 (E_RNA) where: Base-Base interactions energy: -66.187 where: short stacking energy: -58.135 Base-Backbone interact. energy: 6.352 local terms energy: -91.307955 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -1.047 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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -148.266767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.266767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.266767 (E_RNA) where: Base-Base interactions energy: -59.902 where: short stacking energy: -53.039 Base-Backbone interact. energy: -0.566 local terms energy: -87.799103 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -600.000726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000726 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.591 local terms energy: -174.925190 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -576.767748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.767748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767748 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.005 local terms energy: -164.844682 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -567.258180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258180 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.006 local terms energy: -155.959285 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.254 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -498.456605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.456605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.456605 (E_RNA) where: Base-Base interactions energy: -351.141 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.282 local terms energy: -147.033823 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -43.440 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: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -543.662935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662935 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.001 local terms energy: -146.703974 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -477.461996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.461996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.461996 (E_RNA) where: Base-Base interactions energy: -336.931 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.273 local terms energy: -140.258701 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -467.849346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.849346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.849346 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -123.939 Base-Backbone interact. energy: -1.992 local terms energy: -139.542585 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -245.836161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.836161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.836161 (E_RNA) where: Base-Base interactions energy: -142.242 where: short stacking energy: -69.513 Base-Backbone interact. energy: 2.053 local terms energy: -105.647817 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -12.887 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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -159.590599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.590599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.590599 (E_RNA) where: Base-Base interactions energy: -66.095 where: short stacking energy: -46.713 Base-Backbone interact. energy: -0.214 local terms energy: -93.281756 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -131.598824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.598824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.598824 (E_RNA) where: Base-Base interactions energy: -41.469 where: short stacking energy: -36.287 Base-Backbone interact. energy: 0.743 local terms energy: -90.873477 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -592.442732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442732 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.282 local terms energy: -175.146858 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -582.041913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.041913 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.001 local terms energy: -166.697494 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -569.856925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.856925 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.123 local terms energy: -155.299168 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -543.414218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.414218 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.239 local terms energy: -155.038247 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -484.909889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.909889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.909889 (E_RNA) where: Base-Base interactions energy: -346.672 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.876 local terms energy: -137.361407 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -485.283082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.283082 (E_RNA) where: Base-Base interactions energy: -340.458 where: short stacking energy: -123.525 Base-Backbone interact. energy: 0.147 local terms energy: -145.609921 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -458.649982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.649982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.649982 (E_RNA) where: Base-Base interactions energy: -321.088 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.604 local terms energy: -136.957769 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -239.959218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.959218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.959218 (E_RNA) where: Base-Base interactions energy: -135.897 where: short stacking energy: -71.571 Base-Backbone interact. energy: 2.207 local terms energy: -106.269056 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -146.923088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.923088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.923088 (E_RNA) where: Base-Base interactions energy: -48.115 where: short stacking energy: -32.960 Base-Backbone interact. energy: -2.173 local terms energy: -96.635239 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: 3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -131.388773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.388773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.388773 (E_RNA) where: Base-Base interactions energy: -49.896 where: short stacking energy: -39.892 Base-Backbone interact. energy: 0.009 local terms energy: -81.501747 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: 3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -587.883775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883775 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.002 local terms energy: -174.198477 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -53.582 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: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -569.044063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044063 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.319 local terms energy: -161.926401 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.361 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -561.863416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.863416 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.233 local terms energy: -165.952855 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.079 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -559.191154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191154 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.009 local terms energy: -151.580590 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -500.114845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.114845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114845 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.245 local terms energy: -144.308893 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.884 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -481.382699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.382699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.382699 (E_RNA) where: Base-Base interactions energy: -336.530 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.476 local terms energy: -144.376555 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -443.106650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.106650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.106650 (E_RNA) where: Base-Base interactions energy: -318.623 where: short stacking energy: -125.025 Base-Backbone interact. energy: -0.345 local terms energy: -124.139339 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -250.609659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.609659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.609659 (E_RNA) where: Base-Base interactions energy: -151.980 where: short stacking energy: -75.297 Base-Backbone interact. energy: -0.168 local terms energy: -98.462019 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -148.419213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.419213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.419213 (E_RNA) where: Base-Base interactions energy: -60.680 where: short stacking energy: -50.803 Base-Backbone interact. energy: -1.182 local terms energy: -86.557513 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -0.896 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -132.323415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.323415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.323415 (E_RNA) where: Base-Base interactions energy: -50.797 where: short stacking energy: -35.900 Base-Backbone interact. energy: -1.469 local terms energy: -80.057560 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: 5.574 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -586.497619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497619 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.003 local terms energy: -166.383364 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -570.710785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.710785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.710785 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.009 local terms energy: -160.778733 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -571.684879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684879 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.737 local terms energy: -162.747912 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -563.235062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235062 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.004 local terms energy: -152.839762 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -505.518550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.518550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518550 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -131.614 Base-Backbone interact. energy: -0.299 local terms energy: -136.490618 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -469.513145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.513145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.513145 (E_RNA) where: Base-Base interactions energy: -332.903 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.350 local terms energy: -137.175896 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.168 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: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -465.397031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.397031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.397031 (E_RNA) where: Base-Base interactions energy: -315.486 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.104 local terms energy: -149.807436 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -237.064918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.064918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.064918 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -68.941 Base-Backbone interact. energy: 0.881 local terms energy: -93.200127 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -135.142424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.142424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.142424 (E_RNA) where: Base-Base interactions energy: -32.851 where: short stacking energy: -26.821 Base-Backbone interact. energy: 0.276 local terms energy: -102.567779 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -155.561108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.561108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.561108 (E_RNA) where: Base-Base interactions energy: -76.404 where: short stacking energy: -33.168 Base-Backbone interact. energy: -1.575 local terms energy: -77.581772 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: 5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -592.866479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866479 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.003 local terms energy: -168.959917 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -575.481903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481903 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.246 local terms energy: -163.454063 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -573.590464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590464 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.000 local terms energy: -162.877580 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -558.892962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892962 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.149 local terms energy: -160.902897 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.162 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -465.546513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.546513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.546513 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -131.773 Base-Backbone interact. energy: 1.383 local terms energy: -139.493140 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -491.466278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.466278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.466278 (E_RNA) where: Base-Base interactions energy: -351.258 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.118 local terms energy: -140.089758 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -37.465 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: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -487.853608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.853608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.853608 (E_RNA) where: Base-Base interactions energy: -342.206 where: short stacking energy: -143.706 Base-Backbone interact. energy: 0.434 local terms energy: -146.081778 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.688 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -225.977232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.977232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.977232 (E_RNA) where: Base-Base interactions energy: -125.142 where: short stacking energy: -56.158 Base-Backbone interact. energy: -0.271 local terms energy: -100.564083 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -139.747793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.747793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.747793 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -48.635 Base-Backbone interact. energy: 0.481 local terms energy: -87.926121 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -148.214562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.214562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.214562 (E_RNA) where: Base-Base interactions energy: -60.784 where: short stacking energy: -56.843 Base-Backbone interact. energy: -1.434 local terms energy: -85.997249 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -593.804824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804824 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.003 local terms energy: -178.486568 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -578.274489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.274489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274489 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.022 local terms energy: -163.780175 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -22.304 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -576.116226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.116226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116226 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.006 local terms energy: -162.819509 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.304 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: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -559.823612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823612 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.019 local terms energy: -150.645522 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -490.877045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.877045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.877045 (E_RNA) where: Base-Base interactions energy: -342.414 where: short stacking energy: -141.269 Base-Backbone interact. energy: -0.442 local terms energy: -150.138528 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -472.490706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.490706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.490706 (E_RNA) where: Base-Base interactions energy: -346.332 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.635 local terms energy: -126.354875 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -478.385707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.385707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.385707 (E_RNA) where: Base-Base interactions energy: -332.406 where: short stacking energy: -133.060 Base-Backbone interact. energy: -0.859 local terms energy: -145.120186 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -210.088278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.088278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.088278 (E_RNA) where: Base-Base interactions energy: -112.995 where: short stacking energy: -67.316 Base-Backbone interact. energy: 0.010 local terms energy: -97.102517 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -11.295 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -140.945158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.945158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.945158 (E_RNA) where: Base-Base interactions energy: -51.321 where: short stacking energy: -50.682 Base-Backbone interact. energy: 0.565 local terms energy: -90.189659 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: 4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -143.097093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.097093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.097093 (E_RNA) where: Base-Base interactions energy: -47.882 where: short stacking energy: -47.775 Base-Backbone interact. energy: -0.353 local terms energy: -94.862026 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -608.749656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749656 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.000 local terms energy: -178.294070 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -55.575 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -581.096122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096122 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.568 local terms energy: -160.577158 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -566.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638354 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -156.258 Base-Backbone interact. energy: 0.149 local terms energy: -160.643230 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -27.087 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -562.070682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070682 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.477 local terms energy: -161.408288 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -481.137043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.137043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.137043 (E_RNA) where: Base-Base interactions energy: -345.432 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.360 local terms energy: -135.345782 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -34.692 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -459.688027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.688027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.688027 (E_RNA) where: Base-Base interactions energy: -319.694 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.971 local terms energy: -139.826052 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -491.192212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.192212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192212 (E_RNA) where: Base-Base interactions energy: -350.802 where: short stacking energy: -132.885 Base-Backbone interact. energy: 0.043 local terms energy: -140.434105 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -218.493304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.493304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.493304 (E_RNA) where: Base-Base interactions energy: -115.077 where: short stacking energy: -58.984 Base-Backbone interact. energy: 1.000 local terms energy: -104.630842 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -129.043185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.043185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.043185 (E_RNA) where: Base-Base interactions energy: -33.322 where: short stacking energy: -30.565 Base-Backbone interact. energy: -0.620 local terms energy: -95.101450 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -134.335732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.335732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.335732 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -54.021 Base-Backbone interact. energy: 1.478 local terms energy: -79.163432 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -3.332 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: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -593.297197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297197 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.028 local terms energy: -176.559132 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -562.777690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777690 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.014 local terms energy: -158.620705 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -26.486 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -568.444938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444938 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -157.556 Base-Backbone interact. energy: 0.267 local terms energy: -157.124517 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -562.837305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.837305 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.002 local terms energy: -153.554735 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -19.484 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -457.746041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.746041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.746041 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.079 local terms energy: -132.550682 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -501.977813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.977813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.977813 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.020 local terms energy: -142.519131 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -461.947730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.947730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.947730 (E_RNA) where: Base-Base interactions energy: -331.923 where: short stacking energy: -131.344 Base-Backbone interact. energy: -0.120 local terms energy: -130.893197 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -227.902905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.902905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.902905 (E_RNA) where: Base-Base interactions energy: -126.393 where: short stacking energy: -61.253 Base-Backbone interact. energy: 1.995 local terms energy: -103.504110 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -6.362 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: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -136.654805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.654805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.654805 (E_RNA) where: Base-Base interactions energy: -50.556 where: short stacking energy: -37.860 Base-Backbone interact. energy: -0.329 local terms energy: -85.768986 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: 3.346 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: 163 Temperature: 1.350000 Total energy: -133.324673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.324673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.324673 (E_RNA) where: Base-Base interactions energy: -61.790 where: short stacking energy: -59.125 Base-Backbone interact. energy: 2.560 local terms energy: -75.531024 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -597.271320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.271320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.271320 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.592 local terms energy: -172.058480 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -568.082423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.082423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082423 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.004 local terms energy: -166.604512 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -575.720485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720485 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -160.133 Base-Backbone interact. energy: -1.534 local terms energy: -159.332317 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -19.090 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -563.083699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.083699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083699 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.769 local terms energy: -148.113896 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -47.703 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -503.105879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.105879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.105879 (E_RNA) where: Base-Base interactions energy: -357.058 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.452 local terms energy: -145.595534 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -457.245070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.245070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.245070 (E_RNA) where: Base-Base interactions energy: -327.918 where: short stacking energy: -128.424 Base-Backbone interact. energy: -0.107 local terms energy: -129.220304 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -33.290 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -453.374679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.374679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.374679 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -120.465 Base-Backbone interact. energy: -1.052 local terms energy: -117.602352 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -250.745237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.745237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.745237 (E_RNA) where: Base-Base interactions energy: -152.820 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.429 local terms energy: -97.495816 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -10.106 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -146.861260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.861260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.861260 (E_RNA) where: Base-Base interactions energy: -59.591 where: short stacking energy: -42.152 Base-Backbone interact. energy: -0.525 local terms energy: -86.745041 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -122.895579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.895579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.895579 (E_RNA) where: Base-Base interactions energy: -43.059 where: short stacking energy: -28.947 Base-Backbone interact. energy: -0.967 local terms energy: -78.869807 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -592.433792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.433792 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.004 local terms energy: -174.109956 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -52.602 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -574.341973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341973 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.009 local terms energy: -165.686959 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -563.165813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.165813 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.010 local terms energy: -166.346856 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.253 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -566.319244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.319244 (E_RNA) where: Base-Base interactions energy: -403.026 where: short stacking energy: -164.162 Base-Backbone interact. energy: 0.004 local terms energy: -163.296675 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.621 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -503.886619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.886619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.886619 (E_RNA) where: Base-Base interactions energy: -352.067 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.715 local terms energy: -151.105354 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -477.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.224082 (E_RNA) where: Base-Base interactions energy: -345.107 where: short stacking energy: -126.993 Base-Backbone interact. energy: -1.160 local terms energy: -133.924968 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -445.911709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.911709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.911709 (E_RNA) where: Base-Base interactions energy: -311.495 where: short stacking energy: -126.600 Base-Backbone interact. energy: 1.994 local terms energy: -136.411048 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -235.756620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.756620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.756620 (E_RNA) where: Base-Base interactions energy: -129.551 where: short stacking energy: -60.010 Base-Backbone interact. energy: 1.662 local terms energy: -107.867772 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -14.789 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: 165 Temperature: 1.300000 Total energy: -156.407507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.407507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.407507 (E_RNA) where: Base-Base interactions energy: -67.502 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.766 local terms energy: -88.805724 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -146.101460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.101460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.101460 (E_RNA) where: Base-Base interactions energy: -49.583 where: short stacking energy: -46.483 Base-Backbone interact. energy: 5.427 local terms energy: -101.945835 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -584.376060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376060 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.116 local terms energy: -167.941165 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -576.134586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.134586 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.006 local terms energy: -162.545633 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -573.523761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.523761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523761 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.126 local terms energy: -166.122311 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -23.802 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: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -554.973190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.973190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.973190 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.046 local terms energy: -151.113179 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -505.799148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.799148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.799148 (E_RNA) where: Base-Base interactions energy: -357.043 where: short stacking energy: -143.516 Base-Backbone interact. energy: -2.736 local terms energy: -146.019925 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -467.782313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.782313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.782313 (E_RNA) where: Base-Base interactions energy: -332.324 where: short stacking energy: -125.460 Base-Backbone interact. energy: -0.710 local terms energy: -134.748876 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -440.326135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.326135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.326135 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -122.531 Base-Backbone interact. energy: 0.445 local terms energy: -127.145151 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -294.338688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.338688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.338688 (E_RNA) where: Base-Base interactions energy: -189.782 where: short stacking energy: -88.332 Base-Backbone interact. energy: 2.997 local terms energy: -107.554437 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -144.346391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.346391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.346391 (E_RNA) where: Base-Base interactions energy: -53.124 where: short stacking energy: -46.662 Base-Backbone interact. energy: -0.497 local terms energy: -90.725897 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: 4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -134.654692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654692 (E_RNA) where: Base-Base interactions energy: -46.810 where: short stacking energy: -45.442 Base-Backbone interact. energy: -1.998 local terms energy: -85.847217 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -1.617 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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -583.800080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800080 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.000 local terms energy: -173.293948 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -577.214303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214303 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.014 local terms energy: -155.312340 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -567.082358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082358 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.158 local terms energy: -164.750864 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.125 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: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -560.517705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517705 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.011 local terms energy: -150.958548 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -498.281104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.281104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281104 (E_RNA) where: Base-Base interactions energy: -354.399 where: short stacking energy: -129.842 Base-Backbone interact. energy: -0.313 local terms energy: -143.569675 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -33.154 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -468.763983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.763983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.763983 (E_RNA) where: Base-Base interactions energy: -326.291 where: short stacking energy: -131.909 Base-Backbone interact. energy: 0.746 local terms energy: -143.219228 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -445.204303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.204303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.204303 (E_RNA) where: Base-Base interactions energy: -328.648 where: short stacking energy: -124.795 Base-Backbone interact. energy: 0.674 local terms energy: -117.230714 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -241.469834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.469834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.469834 (E_RNA) where: Base-Base interactions energy: -143.147 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.251 local terms energy: -98.071604 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -11.733 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -165.472563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.472563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.472563 (E_RNA) where: Base-Base interactions energy: -78.106 where: short stacking energy: -49.758 Base-Backbone interact. energy: -2.154 local terms energy: -85.212524 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -1.726 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -140.061155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.061155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.061155 (E_RNA) where: Base-Base interactions energy: -46.309 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.674 local terms energy: -93.260714 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: 6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -583.273448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273448 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.732 local terms energy: -161.385792 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -558.355115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355115 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.004 local terms energy: -160.997597 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -564.968771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968771 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.729 local terms energy: -149.296444 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -566.227659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.227659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.227659 (E_RNA) where: Base-Base interactions energy: -402.947 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.144 local terms energy: -163.136447 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -525.198339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.198339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198339 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.004 local terms energy: -142.685400 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.805 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: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -466.954268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.954268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.954268 (E_RNA) where: Base-Base interactions energy: -331.464 where: short stacking energy: -120.335 Base-Backbone interact. energy: -2.535 local terms energy: -132.954607 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -451.743677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.743677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.743677 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.307 local terms energy: -131.555156 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -245.868425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.868425 (E_RNA) where: Base-Base interactions energy: -145.687 where: short stacking energy: -72.127 Base-Backbone interact. energy: -1.373 local terms energy: -98.809299 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -148.211079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.211079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.211079 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -55.835 Base-Backbone interact. energy: 1.406 local terms energy: -75.075709 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -4.115 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -129.131987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.131987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.131987 (E_RNA) where: Base-Base interactions energy: -46.671 where: short stacking energy: -35.784 Base-Backbone interact. energy: 0.704 local terms energy: -83.165590 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: 3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -591.961679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961679 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.041 local terms energy: -172.352116 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -51.636 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -578.031553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.031553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031553 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.163 local terms energy: -164.574261 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.816 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -561.062268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062268 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.103 local terms energy: -167.738867 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -558.378516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378516 (E_RNA) where: Base-Base interactions energy: -397.513 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.016 local terms energy: -160.848617 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -519.412669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.412669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412669 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.025 local terms energy: -147.595223 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -23.959 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: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -442.505989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.505989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.505989 (E_RNA) where: Base-Base interactions energy: -320.471 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.630 local terms energy: -121.405414 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.642 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -446.329308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.329308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.329308 (E_RNA) where: Base-Base interactions energy: -298.136 where: short stacking energy: -115.029 Base-Backbone interact. energy: 0.425 local terms energy: -148.618868 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -34.695 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: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -264.746571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.746571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.746571 (E_RNA) where: Base-Base interactions energy: -151.356 where: short stacking energy: -77.304 Base-Backbone interact. energy: -1.069 local terms energy: -112.321809 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -15.446 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -132.846389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.846389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.846389 (E_RNA) where: Base-Base interactions energy: -41.050 where: short stacking energy: -20.274 Base-Backbone interact. energy: 0.336 local terms energy: -92.132933 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -128.812100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.812100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.812100 (E_RNA) where: Base-Base interactions energy: -45.668 where: short stacking energy: -39.724 Base-Backbone interact. energy: 0.092 local terms energy: -83.236375 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -589.239568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239568 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.295 local terms energy: -167.230338 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -577.365220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365220 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.000 local terms energy: -164.996310 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -570.305222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305222 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.006 local terms energy: -161.684502 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -545.648108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.648108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648108 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.338 local terms energy: -154.789909 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -504.334741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.334741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334741 (E_RNA) where: Base-Base interactions energy: -363.168 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.063 local terms energy: -141.104307 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -468.303752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.303752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.303752 (E_RNA) where: Base-Base interactions energy: -328.715 where: short stacking energy: -117.403 Base-Backbone interact. energy: -1.560 local terms energy: -138.220250 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -426.192880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.192880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.192880 (E_RNA) where: Base-Base interactions energy: -298.389 where: short stacking energy: -108.045 Base-Backbone interact. energy: -1.230 local terms energy: -126.573299 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -244.484329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.484329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.484329 (E_RNA) where: Base-Base interactions energy: -143.897 where: short stacking energy: -61.696 Base-Backbone interact. energy: -1.638 local terms energy: -98.948954 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -144.528994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.528994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.528994 (E_RNA) where: Base-Base interactions energy: -64.687 where: short stacking energy: -45.713 Base-Backbone interact. energy: 0.206 local terms energy: -80.047812 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: 5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -152.413013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.413013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.413013 (E_RNA) where: Base-Base interactions energy: -62.538 where: short stacking energy: -44.818 Base-Backbone interact. energy: 3.892 local terms energy: -93.766822 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -590.739547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739547 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.005 local terms energy: -168.272742 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -567.297588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.297588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297588 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -158.390 Base-Backbone interact. energy: 0.018 local terms energy: -163.160877 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -561.207797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.207797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207797 (E_RNA) where: Base-Base interactions energy: -400.361 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.097 local terms energy: -160.749217 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -50.920 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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -559.184714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.184714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184714 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.007 local terms energy: -161.221698 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.497 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: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -502.235034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.235034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235034 (E_RNA) where: Base-Base interactions energy: -361.843 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.743 local terms energy: -139.884693 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -456.439021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.439021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.439021 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.261 local terms energy: -123.983714 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -437.378451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.378451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.378451 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -124.297 Base-Backbone interact. energy: 0.470 local terms energy: -122.365793 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -218.695956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.695956 (E_RNA) where: Base-Base interactions energy: -112.341 where: short stacking energy: -65.540 Base-Backbone interact. energy: -0.112 local terms energy: -106.242922 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -7.260 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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -169.024825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.024825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.024825 (E_RNA) where: Base-Base interactions energy: -68.548 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.161 local terms energy: -101.769368 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -137.712585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.712585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.712585 (E_RNA) where: Base-Base interactions energy: -42.703 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.447 local terms energy: -94.562446 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -583.326827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326827 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.252 local terms energy: -164.757839 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -46.782 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: 172 Temperature: 0.950000 Total energy: -585.659010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.659010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659010 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.870 local terms energy: -165.916324 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -573.741817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.741817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.741817 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.168 local terms energy: -164.651560 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.279 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: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -553.772709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772709 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.003 local terms energy: -158.430196 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -488.175264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.175264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.175264 (E_RNA) where: Base-Base interactions energy: -346.576 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.056 local terms energy: -141.543969 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -500.713859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.713859 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.087 local terms energy: -154.483902 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -428.227287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.227287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.227287 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -114.830 Base-Backbone interact. energy: -1.171 local terms energy: -122.164039 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -211.026484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.026484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.026484 (E_RNA) where: Base-Base interactions energy: -113.994 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.219 local terms energy: -96.813331 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -147.130656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.130656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.130656 (E_RNA) where: Base-Base interactions energy: -67.038 where: short stacking energy: -53.904 Base-Backbone interact. energy: 1.476 local terms energy: -81.569010 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -143.048823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.048823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.048823 (E_RNA) where: Base-Base interactions energy: -50.196 where: short stacking energy: -33.413 Base-Backbone interact. energy: 2.669 local terms energy: -95.521253 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -591.034630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.034630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.034630 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.635 local terms energy: -168.381588 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -583.463638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463638 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.122 local terms energy: -163.416132 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -570.973424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.973424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.973424 (E_RNA) where: Base-Base interactions energy: -407.499 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.251 local terms energy: -163.222846 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -554.503660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.503660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503660 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.340 local terms energy: -154.934827 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -18.457 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -468.318196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.318196 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -128.673 Base-Backbone interact. energy: 0.610 local terms energy: -124.873573 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -487.837205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.837205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837205 (E_RNA) where: Base-Base interactions energy: -347.319 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.142 local terms energy: -140.376824 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -439.033463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.033463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.033463 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.309 local terms energy: -117.345677 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -175.794090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.794090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.794090 (E_RNA) where: Base-Base interactions energy: -88.004 where: short stacking energy: -61.998 Base-Backbone interact. energy: 0.426 local terms energy: -94.653014 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -189.231980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.231980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.231980 (E_RNA) where: Base-Base interactions energy: -94.595 where: short stacking energy: -45.607 Base-Backbone interact. energy: -1.158 local terms energy: -93.478959 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -133.450559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.450559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.450559 (E_RNA) where: Base-Base interactions energy: -39.219 where: short stacking energy: -37.619 Base-Backbone interact. energy: 5.162 local terms energy: -99.393179 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -592.956588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956588 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.239 local terms energy: -171.693285 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -572.315205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315205 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.283 local terms energy: -167.429780 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -576.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.018665 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.044 local terms energy: -157.827880 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.678 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -570.369690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369690 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.431 local terms energy: -170.127931 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.328 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: 174 Temperature: 1.100000 Total energy: -511.756388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.756388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.756388 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.042 local terms energy: -137.240862 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -470.307410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.307410 (E_RNA) where: Base-Base interactions energy: -325.070 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.130 local terms energy: -145.106703 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -471.205783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.205783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.205783 (E_RNA) where: Base-Base interactions energy: -329.973 where: short stacking energy: -133.687 Base-Backbone interact. energy: -2.456 local terms energy: -140.113197 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -150.254644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.254644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.254644 (E_RNA) where: Base-Base interactions energy: -61.387 where: short stacking energy: -49.423 Base-Backbone interact. energy: -0.194 local terms energy: -88.673495 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -169.189579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.189579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.189579 (E_RNA) where: Base-Base interactions energy: -82.920 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.291 local terms energy: -85.978565 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -136.703701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.703701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.703701 (E_RNA) where: Base-Base interactions energy: -45.315 where: short stacking energy: -42.000 Base-Backbone interact. energy: 0.179 local terms energy: -91.567611 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -590.780911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780911 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.005 local terms energy: -164.959727 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -575.226055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226055 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.006 local terms energy: -163.043998 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -569.611459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611459 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.219 local terms energy: -158.489785 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.059 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: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -567.315320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.315320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315320 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.003 local terms energy: -164.936769 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -514.909027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.909027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.909027 (E_RNA) where: Base-Base interactions energy: -367.730 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.098 local terms energy: -147.534703 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -473.552059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.552059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.552059 (E_RNA) where: Base-Base interactions energy: -344.319 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.679 local terms energy: -128.554021 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -455.280220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.280220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.280220 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.734 local terms energy: -117.573933 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -30.436 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: 175 Temperature: 1.250000 Total energy: -243.562561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.562561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.562561 (E_RNA) where: Base-Base interactions energy: -129.562 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.229 local terms energy: -113.771316 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -142.466498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.466498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.466498 (E_RNA) where: Base-Base interactions energy: -53.543 where: short stacking energy: -48.299 Base-Backbone interact. energy: 0.099 local terms energy: -89.023360 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: 2.897 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -129.609833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.609833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.609833 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -29.714 Base-Backbone interact. energy: 1.171 local terms energy: -79.237101 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: 11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -589.220587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.220587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220587 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.000 local terms energy: -169.185411 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -577.160763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160763 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.099498 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -581.431517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.431517 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.002 local terms energy: -161.095890 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.624 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: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -567.611626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.611626 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.028 local terms energy: -162.108151 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -531.523688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.523688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.523688 (E_RNA) where: Base-Base interactions energy: -382.551 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.057 local terms energy: -148.915801 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -43.493 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -465.738744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.738744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.738744 (E_RNA) where: Base-Base interactions energy: -329.955 where: short stacking energy: -116.442 Base-Backbone interact. energy: 0.418 local terms energy: -136.201515 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.347 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -452.162265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.162265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.162265 (E_RNA) where: Base-Base interactions energy: -333.246 where: short stacking energy: -125.885 Base-Backbone interact. energy: -1.174 local terms energy: -117.742072 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -35.912 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -247.559666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.559666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.559666 (E_RNA) where: Base-Base interactions energy: -138.753 where: short stacking energy: -77.966 Base-Backbone interact. energy: -0.315 local terms energy: -108.539313 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -12.152 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: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -155.661909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.661909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.661909 (E_RNA) where: Base-Base interactions energy: -66.779 where: short stacking energy: -33.181 Base-Backbone interact. energy: -1.156 local terms energy: -87.727262 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: 8.184 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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -134.083493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.083493 (E_RNA) where: Base-Base interactions energy: -58.241 where: short stacking energy: -39.617 Base-Backbone interact. energy: 1.330 local terms energy: -77.172988 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -591.706182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706182 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.175 local terms energy: -168.247441 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -52.266 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -578.685811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685811 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.017 local terms energy: -165.192329 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -53.241 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -565.732165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732165 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.000 local terms energy: -166.843381 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -530.903046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.903046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.903046 (E_RNA) where: Base-Base interactions energy: -387.838 where: short stacking energy: -150.002 Base-Backbone interact. energy: -1.001 local terms energy: -142.063826 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -552.059427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.059427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059427 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.068 local terms energy: -146.451364 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.068 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -443.654003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.654003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.654003 (E_RNA) where: Base-Base interactions energy: -309.920 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.414 local terms energy: -133.440098 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -444.936684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.936684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.936684 (E_RNA) where: Base-Base interactions energy: -322.788 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.136 local terms energy: -122.012554 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -153.379055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.379055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.379055 (E_RNA) where: Base-Base interactions energy: -63.530 where: short stacking energy: -52.774 Base-Backbone interact. energy: -1.370 local terms energy: -88.478616 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -13.471 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: 177 Temperature: 1.300000 Total energy: -229.345489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.345489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.345489 (E_RNA) where: Base-Base interactions energy: -123.191 where: short stacking energy: -58.355 Base-Backbone interact. energy: -0.611 local terms energy: -105.543061 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -7.850 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: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -141.495749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.495749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.495749 (E_RNA) where: Base-Base interactions energy: -50.360 where: short stacking energy: -40.422 Base-Backbone interact. energy: -0.435 local terms energy: -90.700955 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -586.412968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412968 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.000 local terms energy: -165.194398 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -27.609 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -581.976100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976100 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.000 local terms energy: -163.632923 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -563.736271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.736271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736271 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.003 local terms energy: -148.401676 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -567.631503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631503 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.023 local terms energy: -166.528774 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -26.688 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -551.149760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.149760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149760 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.016 local terms energy: -150.556382 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.442 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -474.523785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.523785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.523785 (E_RNA) where: Base-Base interactions energy: -337.864 where: short stacking energy: -126.577 Base-Backbone interact. energy: 0.626 local terms energy: -137.285737 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -445.165931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.165931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.165931 (E_RNA) where: Base-Base interactions energy: -313.804 where: short stacking energy: -120.805 Base-Backbone interact. energy: 0.462 local terms energy: -131.823968 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -153.717125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.717125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.717125 (E_RNA) where: Base-Base interactions energy: -59.340 where: short stacking energy: -49.367 Base-Backbone interact. energy: 0.680 local terms energy: -95.057379 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -246.127345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.127345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.127345 (E_RNA) where: Base-Base interactions energy: -147.345 where: short stacking energy: -59.314 Base-Backbone interact. energy: 0.471 local terms energy: -99.253638 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -139.368206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.368206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.368206 (E_RNA) where: Base-Base interactions energy: -51.818 where: short stacking energy: -33.402 Base-Backbone interact. energy: -0.808 local terms energy: -87.641547 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -589.353602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353602 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.019 local terms energy: -169.726547 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -583.009077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.009077 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.000 local terms energy: -171.937860 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -568.056071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.056071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056071 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.001 local terms energy: -164.481429 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.179 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -556.924500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.924500 (E_RNA) where: Base-Base interactions energy: -400.712 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.004 local terms energy: -156.208489 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.041 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -536.551167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.551167 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.050 local terms energy: -160.032163 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -46.633 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: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -456.735570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.735570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.735570 (E_RNA) where: Base-Base interactions energy: -311.741 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.123 local terms energy: -144.871804 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -464.102905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.102905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.102905 (E_RNA) where: Base-Base interactions energy: -331.949 where: short stacking energy: -132.354 Base-Backbone interact. energy: 1.291 local terms energy: -133.444897 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -35.290 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -288.625082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.625082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.625082 (E_RNA) where: Base-Base interactions energy: -178.794 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.623 local terms energy: -109.208276 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -15.812 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -138.809536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.809536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.809536 (E_RNA) where: Base-Base interactions energy: -53.908 where: short stacking energy: -50.879 Base-Backbone interact. energy: -1.444 local terms energy: -83.780855 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -144.362108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.362108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.362108 (E_RNA) where: Base-Base interactions energy: -53.075 where: short stacking energy: -47.121 Base-Backbone interact. energy: -0.492 local terms energy: -90.794567 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -588.241706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241706 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.135 local terms energy: -166.070362 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.374 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: 3.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -577.847405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.847405 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.008 local terms energy: -166.354622 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -562.734305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.734305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.734305 (E_RNA) where: Base-Base interactions energy: -407.064 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.001 local terms energy: -157.498245 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -560.185700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185700 (E_RNA) where: Base-Base interactions energy: -401.329 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.008 local terms energy: -158.848815 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -540.698745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698745 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.084 local terms energy: -152.095483 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -43.343 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -458.645916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.645916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.645916 (E_RNA) where: Base-Base interactions energy: -315.079 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.759 local terms energy: -142.807785 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -489.259610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.259610 (E_RNA) where: Base-Base interactions energy: -350.062 where: short stacking energy: -133.713 Base-Backbone interact. energy: -1.072 local terms energy: -138.125785 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -211.561466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.561466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.561466 (E_RNA) where: Base-Base interactions energy: -110.343 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.879 local terms energy: -100.339337 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -10.582 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -144.729766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.729766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.729766 (E_RNA) where: Base-Base interactions energy: -52.488 where: short stacking energy: -30.552 Base-Backbone interact. energy: -1.266 local terms energy: -90.975486 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -150.709158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.709158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.709158 (E_RNA) where: Base-Base interactions energy: -75.884 where: short stacking energy: -33.025 Base-Backbone interact. energy: -0.359 local terms energy: -74.466359 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: 3.846 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: 181 Temperature: 0.900000 Total energy: -591.881610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.881610 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.008 local terms energy: -173.203406 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -578.300232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.300232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300232 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.001 local terms energy: -164.173751 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.736 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -563.264251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.264251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264251 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.000 local terms energy: -157.378941 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -565.772851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772851 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.413 local terms energy: -154.522438 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -529.511645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.511645 (E_RNA) where: Base-Base interactions energy: -379.990 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.300 local terms energy: -149.222450 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -479.664482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.664482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.664482 (E_RNA) where: Base-Base interactions energy: -336.301 where: short stacking energy: -132.602 Base-Backbone interact. energy: 0.207 local terms energy: -143.571164 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -441.403564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.403564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.403564 (E_RNA) where: Base-Base interactions energy: -304.884 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.915 local terms energy: -135.605030 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -31.149 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -269.161615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.161615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.161615 (E_RNA) where: Base-Base interactions energy: -158.766 where: short stacking energy: -78.926 Base-Backbone interact. energy: 1.061 local terms energy: -111.456800 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -18.772 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -145.631342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.631342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.631342 (E_RNA) where: Base-Base interactions energy: -50.275 where: short stacking energy: -36.866 Base-Backbone interact. energy: -0.823 local terms energy: -94.533399 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -130.899975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.899975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.899975 (E_RNA) where: Base-Base interactions energy: -55.998 where: short stacking energy: -27.545 Base-Backbone interact. energy: -0.779 local terms energy: -74.122244 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -593.951506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.951506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951506 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.005 local terms energy: -169.746418 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -569.507689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.507689 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.606 local terms energy: -161.836091 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -573.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030255 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.014 local terms energy: -160.739432 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.034 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -567.450680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.450680 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.005 local terms energy: -167.967312 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -535.981067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.981067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.981067 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -159.965 Base-Backbone interact. energy: 0.339 local terms energy: -140.996183 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -20.676 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -466.281517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.281517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.281517 (E_RNA) where: Base-Base interactions energy: -333.313 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.694 local terms energy: -132.274730 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -458.983596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.983596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.983596 (E_RNA) where: Base-Base interactions energy: -307.282 where: short stacking energy: -118.425 Base-Backbone interact. energy: 0.232 local terms energy: -151.932974 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -41.283 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -221.990651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.990651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.990651 (E_RNA) where: Base-Base interactions energy: -121.151 where: short stacking energy: -62.535 Base-Backbone interact. energy: -1.021 local terms energy: -99.819339 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -152.596386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.596386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.596386 (E_RNA) where: Base-Base interactions energy: -66.034 where: short stacking energy: -51.187 Base-Backbone interact. energy: 0.014 local terms energy: -87.787495 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -6.391 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -149.516384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.516384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.516384 (E_RNA) where: Base-Base interactions energy: -50.064 where: short stacking energy: -46.186 Base-Backbone interact. energy: -0.253 local terms energy: -99.199583 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -589.662034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662034 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.005 local terms energy: -177.687618 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -592.166872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.166872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.166872 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.221 local terms energy: -173.430747 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -563.164597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164597 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.207 local terms energy: -156.591531 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -551.400570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400570 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.024 local terms energy: -147.127913 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -532.221002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.221002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.221002 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.105 local terms energy: -144.316971 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -42.180 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -474.266635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.266635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.266635 (E_RNA) where: Base-Base interactions energy: -338.808 where: short stacking energy: -134.121 Base-Backbone interact. energy: -0.289 local terms energy: -135.169817 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -35.352 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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -473.496311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.496311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.496311 (E_RNA) where: Base-Base interactions energy: -341.638 where: short stacking energy: -132.633 Base-Backbone interact. energy: 0.556 local terms energy: -132.414194 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -238.752935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.752935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.752935 (E_RNA) where: Base-Base interactions energy: -128.818 where: short stacking energy: -65.147 Base-Backbone interact. energy: -0.658 local terms energy: -109.693715 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -151.311997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.311997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.311997 (E_RNA) where: Base-Base interactions energy: -50.090 where: short stacking energy: -49.677 Base-Backbone interact. energy: 1.368 local terms energy: -102.590539 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -2.174 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -156.807974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.807974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.807974 (E_RNA) where: Base-Base interactions energy: -65.726 where: short stacking energy: -40.784 Base-Backbone interact. energy: -0.773 local terms energy: -90.691343 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -597.526575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.526575 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.011 local terms energy: -174.106439 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -585.829135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.829135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829135 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.375 local terms energy: -169.814833 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -568.558424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558424 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.003 local terms energy: -157.275022 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -551.367762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.367762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.367762 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.004 local terms energy: -160.773885 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -25.577 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: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -530.894673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.894673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.894673 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.024 local terms energy: -153.820885 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -43.677 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -458.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.628834 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.345 local terms energy: -127.513784 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -475.206942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.206942 (E_RNA) where: Base-Base interactions energy: -340.380 where: short stacking energy: -125.595 Base-Backbone interact. energy: 1.704 local terms energy: -136.530953 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -253.055013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.055013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.055013 (E_RNA) where: Base-Base interactions energy: -144.249 where: short stacking energy: -74.165 Base-Backbone interact. energy: -0.878 local terms energy: -108.697918 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -149.508058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.508058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.508058 (E_RNA) where: Base-Base interactions energy: -49.803 where: short stacking energy: -43.973 Base-Backbone interact. energy: 4.248 local terms energy: -103.952575 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -133.636678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.636678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.636678 (E_RNA) where: Base-Base interactions energy: -51.183 where: short stacking energy: -39.666 Base-Backbone interact. energy: 1.206 local terms energy: -84.213060 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: 3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -584.489858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489858 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.239 local terms energy: -168.401897 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -591.538427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538427 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.015 local terms energy: -166.280969 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.564 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -572.239165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239165 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.002 local terms energy: -163.288907 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.146 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -558.147773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.147773 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.013 local terms energy: -169.102679 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -551.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892780 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.003 local terms energy: -145.900351 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.704 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: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -473.941399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.941399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.941399 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.078 local terms energy: -139.611411 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -446.791496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.791496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.791496 (E_RNA) where: Base-Base interactions energy: -308.218 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.190 local terms energy: -138.383409 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -267.083982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.083982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.083982 (E_RNA) where: Base-Base interactions energy: -158.237 where: short stacking energy: -75.833 Base-Backbone interact. energy: -0.120 local terms energy: -109.128062 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -148.127659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.127659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.127659 (E_RNA) where: Base-Base interactions energy: -41.698 where: short stacking energy: -34.478 Base-Backbone interact. energy: 1.039 local terms energy: -108.083405 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -128.833062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.833062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.833062 (E_RNA) where: Base-Base interactions energy: -50.336 where: short stacking energy: -33.146 Base-Backbone interact. energy: -0.963 local terms energy: -77.534614 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -0.562 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -586.819785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819785 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -154.956 Base-Backbone interact. energy: 0.836 local terms energy: -169.952126 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -589.211315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.211315 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.007 local terms energy: -160.774698 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -564.068463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.068463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068463 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.141 local terms energy: -168.764351 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -562.743647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743647 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.232 local terms energy: -161.292287 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -551.582862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.582862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582862 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.531 local terms energy: -148.355330 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -488.575352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.575352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.575352 (E_RNA) where: Base-Base interactions energy: -341.021 where: short stacking energy: -135.279 Base-Backbone interact. energy: -1.027 local terms energy: -146.527355 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -38.210 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: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -297.378011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.378011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.378011 (E_RNA) where: Base-Base interactions energy: -190.643 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.296 local terms energy: -106.439007 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -432.483336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.483336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.483336 (E_RNA) where: Base-Base interactions energy: -298.148 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.158 local terms energy: -134.177844 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -148.591752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.591752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.591752 (E_RNA) where: Base-Base interactions energy: -53.393 where: short stacking energy: -43.627 Base-Backbone interact. energy: 0.787 local terms energy: -95.986444 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -142.969502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.969502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.969502 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -40.841 Base-Backbone interact. energy: -0.412 local terms energy: -93.340476 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -587.089101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089101 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.004 local terms energy: -166.356366 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.941 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: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -589.057700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057700 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.036 local terms energy: -171.103912 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -566.597085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.597085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597085 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.448 local terms energy: -160.646198 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -45.031 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: 187 Temperature: 1.050000 Total energy: -563.661039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.661039 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.001 local terms energy: -151.733803 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -544.629562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.629562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629562 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.241 local terms energy: -142.745619 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -46.022 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -490.118441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.118441 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.511 local terms energy: -137.656248 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -36.506 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -305.416166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.416166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.416166 (E_RNA) where: Base-Base interactions energy: -193.726 where: short stacking energy: -83.937 Base-Backbone interact. energy: 0.207 local terms energy: -111.896939 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -28.590 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -468.189155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.189155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189155 (E_RNA) where: Base-Base interactions energy: -339.495 where: short stacking energy: -124.561 Base-Backbone interact. energy: 1.948 local terms energy: -130.641788 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -35.617 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: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -165.828020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.828020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.828020 (E_RNA) where: Base-Base interactions energy: -79.482 where: short stacking energy: -53.786 Base-Backbone interact. energy: 2.849 local terms energy: -89.635172 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -142.329027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.329027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.329027 (E_RNA) where: Base-Base interactions energy: -49.971 where: short stacking energy: -34.746 Base-Backbone interact. energy: -0.280 local terms energy: -92.077688 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -0.133 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -588.389481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389481 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.452 local terms energy: -168.184353 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -582.863578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863578 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.015 local terms energy: -164.396765 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -584.170599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170599 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.003 local terms energy: -161.001440 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -555.719621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719621 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.098 local terms energy: -151.986578 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -546.402274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.402274 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.159 local terms energy: -155.356154 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -482.005517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.005517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.005517 (E_RNA) where: Base-Base interactions energy: -338.226 where: short stacking energy: -129.297 Base-Backbone interact. energy: 4.014 local terms energy: -147.793450 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -448.048633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.048633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.048633 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -121.704 Base-Backbone interact. energy: 0.294 local terms energy: -128.581525 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -264.438826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.438826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.438826 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -83.220 Base-Backbone interact. energy: -0.451 local terms energy: -110.537915 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -199.960231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.960231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.960231 (E_RNA) where: Base-Base interactions energy: -106.766 where: short stacking energy: -63.420 Base-Backbone interact. energy: -1.096 local terms energy: -92.866960 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -134.885870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.885870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.885870 (E_RNA) where: Base-Base interactions energy: -50.113 where: short stacking energy: -47.452 Base-Backbone interact. energy: -0.233 local terms energy: -84.539439 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -2.431 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -583.477823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477823 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.510 local terms energy: -173.992610 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -579.745755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745755 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.001 local terms energy: -163.230508 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -594.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937003 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.001 local terms energy: -173.336927 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -53.538 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -561.991517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.991517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991517 (E_RNA) where: Base-Base interactions energy: -405.134 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.102 local terms energy: -156.755767 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -51.227 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: 189 Temperature: 1.100000 Total energy: -555.500416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500416 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.004 local terms energy: -148.195666 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -486.099915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.099915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.099915 (E_RNA) where: Base-Base interactions energy: -348.552 where: short stacking energy: -127.881 Base-Backbone interact. energy: 0.067 local terms energy: -137.615572 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -443.789247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.789247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.789247 (E_RNA) where: Base-Base interactions energy: -324.592 where: short stacking energy: -118.896 Base-Backbone interact. energy: 2.000 local terms energy: -121.197304 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -255.325244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.325244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.325244 (E_RNA) where: Base-Base interactions energy: -152.783 where: short stacking energy: -75.058 Base-Backbone interact. energy: -0.678 local terms energy: -101.864751 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -142.561896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.561896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.561896 (E_RNA) where: Base-Base interactions energy: -56.881 where: short stacking energy: -47.796 Base-Backbone interact. energy: -1.084 local terms energy: -86.372643 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -142.929359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.929359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.929359 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -50.473 Base-Backbone interact. energy: 1.704 local terms energy: -94.160948 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -588.102860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102860 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.003 local terms energy: -171.835911 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -579.816986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816986 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.001 local terms energy: -156.849146 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -571.824388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.824388 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.606 local terms energy: -163.704896 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.750 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -556.604113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.604113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604113 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -155.205 Base-Backbone interact. energy: 1.390 local terms energy: -158.705586 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -21.935 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -505.903137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.903137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903137 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.347 local terms energy: -137.040538 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -547.447971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.447971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.447971 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.001 local terms energy: -156.332690 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -433.122251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.122251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.122251 (E_RNA) where: Base-Base interactions energy: -301.568 where: short stacking energy: -114.281 Base-Backbone interact. energy: -1.774 local terms energy: -129.780324 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -248.253007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.253007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.253007 (E_RNA) where: Base-Base interactions energy: -135.110 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.398 local terms energy: -114.407879 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -141.090002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.090002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.090002 (E_RNA) where: Base-Base interactions energy: -56.127 where: short stacking energy: -33.508 Base-Backbone interact. energy: 1.770 local terms energy: -86.732782 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: 7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -131.200146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.200146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.200146 (E_RNA) where: Base-Base interactions energy: -47.824 where: short stacking energy: -41.923 Base-Backbone interact. energy: -1.195 local terms energy: -82.181145 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -0.975 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -592.798392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.798392 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.534 local terms energy: -165.150121 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -570.736528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736528 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.020 local terms energy: -169.716906 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -569.135017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135017 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.002 local terms energy: -158.238734 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -549.938537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.938537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938537 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.000 local terms energy: -152.769369 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.931 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: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -500.020524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.020524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.020524 (E_RNA) where: Base-Base interactions energy: -361.740 where: short stacking energy: -126.211 Base-Backbone interact. energy: 2.511 local terms energy: -141.232490 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -543.332972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.332972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.332972 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.008 local terms energy: -153.388177 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -434.169767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.169767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.169767 (E_RNA) where: Base-Base interactions energy: -302.365 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.583 local terms energy: -131.221508 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -207.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.413366 (E_RNA) where: Base-Base interactions energy: -105.865 where: short stacking energy: -45.140 Base-Backbone interact. energy: -0.735 local terms energy: -102.232326 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -151.649874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.649874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.649874 (E_RNA) where: Base-Base interactions energy: -53.780 where: short stacking energy: -50.350 Base-Backbone interact. energy: -0.096 local terms energy: -98.917334 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -13.173 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -138.071824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.071824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.071824 (E_RNA) where: Base-Base interactions energy: -62.030 where: short stacking energy: -22.246 Base-Backbone interact. energy: 0.399 local terms energy: -76.441168 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 9.585 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: 192 Temperature: 0.900000 Total energy: -584.724473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.724473 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.016 local terms energy: -165.080785 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -567.056183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056183 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.006 local terms energy: -166.976051 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -28.069 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -578.081895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.081895 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.535 local terms energy: -170.442758 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -549.084578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.084578 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.051 local terms energy: -154.300001 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -563.382806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.382806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382806 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.001 local terms energy: -156.229174 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.671 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: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -508.456660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.456660 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -140.279 Base-Backbone interact. energy: -1.202 local terms energy: -143.840772 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -430.451522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.451522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.451522 (E_RNA) where: Base-Base interactions energy: -305.397 where: short stacking energy: -118.801 Base-Backbone interact. energy: -0.046 local terms energy: -125.008940 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -31.744 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -223.017914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.017914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.017914 (E_RNA) where: Base-Base interactions energy: -122.602 where: short stacking energy: -73.923 Base-Backbone interact. energy: -0.374 local terms energy: -100.042149 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -146.524980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.524980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.524980 (E_RNA) where: Base-Base interactions energy: -57.583 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.156 local terms energy: -88.786236 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -144.070513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.070513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.070513 (E_RNA) where: Base-Base interactions energy: -51.000 where: short stacking energy: -39.513 Base-Backbone interact. energy: -0.639 local terms energy: -92.430870 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -598.301800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.301800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301800 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.125 local terms energy: -173.485697 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -573.814020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814020 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.450 local terms energy: -161.909835 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -571.140165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140165 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.001 local terms energy: -166.733475 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.059 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -580.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746611 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.003 local terms energy: -162.233854 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -546.310957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310957 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.484 local terms energy: -150.502767 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -20.214 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -498.583909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.583909 (E_RNA) where: Base-Base interactions energy: -359.650 where: short stacking energy: -133.637 Base-Backbone interact. energy: -2.235 local terms energy: -136.698881 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -428.179723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.179723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.179723 (E_RNA) where: Base-Base interactions energy: -302.587 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.613 local terms energy: -124.979595 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -264.113386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.113386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.113386 (E_RNA) where: Base-Base interactions energy: -160.069 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.674 local terms energy: -103.371104 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -149.714090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.714090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.714090 (E_RNA) where: Base-Base interactions energy: -51.800 where: short stacking energy: -33.163 Base-Backbone interact. energy: 0.259 local terms energy: -98.172772 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: 6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -180.905829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.905829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.905829 (E_RNA) where: Base-Base interactions energy: -84.843 where: short stacking energy: -38.327 Base-Backbone interact. energy: -1.103 local terms energy: -94.960143 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -587.233229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.233229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233229 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.579 local terms energy: -168.792238 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.097 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -582.139545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139545 (E_RNA) where: Base-Base interactions energy: -420.117 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.238 local terms energy: -161.784483 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -565.694776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694776 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.001 local terms energy: -157.346415 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -558.040037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040037 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.001 local terms energy: -159.943447 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -543.412848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412848 (E_RNA) where: Base-Base interactions energy: -383.181 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.127 local terms energy: -160.104932 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -485.480637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.480637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.480637 (E_RNA) where: Base-Base interactions energy: -341.563 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.269 local terms energy: -143.648742 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -38.988 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -446.307800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.307800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.307800 (E_RNA) where: Base-Base interactions energy: -321.185 where: short stacking energy: -123.834 Base-Backbone interact. energy: 5.400 local terms energy: -130.522146 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -259.151280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.151280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.151280 (E_RNA) where: Base-Base interactions energy: -147.836 where: short stacking energy: -76.656 Base-Backbone interact. energy: -0.158 local terms energy: -111.157036 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -270.455433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.455433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.455433 (E_RNA) where: Base-Base interactions energy: -167.123 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.748 local terms energy: -102.584513 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -17.269 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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -130.250260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.250260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.250260 (E_RNA) where: Base-Base interactions energy: -46.937 where: short stacking energy: -37.187 Base-Backbone interact. energy: 2.716 local terms energy: -86.028610 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -2.552 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: 195 Temperature: 0.900000 Total energy: -584.780054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.780054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780054 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.004 local terms energy: -167.985074 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -585.985898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985898 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.000 local terms energy: -171.085897 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -576.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886818 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.158 local terms energy: -163.909262 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -566.907531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.907531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907531 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.607 local terms energy: -161.056824 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -22.802 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: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -555.931704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931704 (E_RNA) where: Base-Base interactions energy: -389.328 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.154 local terms energy: -166.449447 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -482.472119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.472119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.472119 (E_RNA) where: Base-Base interactions energy: -342.165 where: short stacking energy: -129.723 Base-Backbone interact. energy: 0.723 local terms energy: -141.030493 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -424.582602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.582602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.582602 (E_RNA) where: Base-Base interactions energy: -290.532 where: short stacking energy: -106.785 Base-Backbone interact. energy: -1.015 local terms energy: -133.035520 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -273.756992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.756992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.756992 (E_RNA) where: Base-Base interactions energy: -174.040 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.678 local terms energy: -99.038408 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -244.602288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.602288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.602288 (E_RNA) where: Base-Base interactions energy: -136.593 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.684 local terms energy: -107.744817 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -185.353292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.353292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.353292 (E_RNA) where: Base-Base interactions energy: -85.768 where: short stacking energy: -46.519 Base-Backbone interact. energy: 0.777 local terms energy: -100.362678 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -1.534 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: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -597.818847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818847 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.001 local terms energy: -172.104909 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -53.064 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: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -578.408071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.408071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.408071 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.028 local terms energy: -164.049983 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -583.788103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788103 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.002 local terms energy: -167.756486 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -579.083197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.083197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083197 (E_RNA) where: Base-Base interactions energy: -407.012 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.013 local terms energy: -172.057839 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -547.369408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.369408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.369408 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.002 local terms energy: -156.911955 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -478.306020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.306020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.306020 (E_RNA) where: Base-Base interactions energy: -346.079 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.507 local terms energy: -131.720329 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -413.958147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.958147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.958147 (E_RNA) where: Base-Base interactions energy: -288.371 where: short stacking energy: -115.678 Base-Backbone interact. energy: -2.142 local terms energy: -123.445461 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -274.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.228696 (E_RNA) where: Base-Base interactions energy: -166.759 where: short stacking energy: -75.461 Base-Backbone interact. energy: 1.550 local terms energy: -109.019126 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -12.347 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -239.102000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.102000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.102000 (E_RNA) where: Base-Base interactions energy: -133.619 where: short stacking energy: -70.478 Base-Backbone interact. energy: -0.420 local terms energy: -105.063609 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -140.049981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.049981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.049981 (E_RNA) where: Base-Base interactions energy: -44.245 where: short stacking energy: -28.914 Base-Backbone interact. energy: -1.555 local terms energy: -94.249832 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: 5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -601.073741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.073741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073741 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.420 local terms energy: -178.909995 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -54.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -595.934962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.934962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934962 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.015 local terms energy: -175.720378 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -586.539360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.539360 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.000 local terms energy: -173.222642 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -52.250 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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -566.302452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302452 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.283 local terms energy: -167.006306 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -562.011955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.011955 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.058 local terms energy: -147.980513 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -480.461225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.461225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.461225 (E_RNA) where: Base-Base interactions energy: -344.388 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.365 local terms energy: -135.708304 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -375.319329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.319329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.319329 (E_RNA) where: Base-Base interactions energy: -268.343 where: short stacking energy: -96.851 Base-Backbone interact. energy: 1.001 local terms energy: -109.446263 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -256.677446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.677446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.677446 (E_RNA) where: Base-Base interactions energy: -140.964 where: short stacking energy: -63.790 Base-Backbone interact. energy: -1.384 local terms energy: -114.329320 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -260.698405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.698405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.698405 (E_RNA) where: Base-Base interactions energy: -160.010 where: short stacking energy: -74.878 Base-Backbone interact. energy: 0.952 local terms energy: -101.641169 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -11.775 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -132.707195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.707195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.707195 (E_RNA) where: Base-Base interactions energy: -54.706 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.920 local terms energy: -77.081095 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -590.505375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.505375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505375 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.002 local terms energy: -165.131610 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -591.803215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803215 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.001 local terms energy: -166.093629 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -52.573 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -572.844395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844395 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.000 local terms energy: -160.685133 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -52.321 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -563.215119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215119 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.230 local terms energy: -157.243107 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -559.247608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247608 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.005 local terms energy: -151.526679 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.056 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: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -499.118491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.118491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.118491 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -131.847 Base-Backbone interact. energy: 0.154 local terms energy: -143.745068 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -374.197806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.197806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.197806 (E_RNA) where: Base-Base interactions energy: -247.727 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.314 local terms energy: -126.156755 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -265.335788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.335788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.335788 (E_RNA) where: Base-Base interactions energy: -158.516 where: short stacking energy: -71.468 Base-Backbone interact. energy: 1.418 local terms energy: -108.237527 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -135.939923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.939923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.939923 (E_RNA) where: Base-Base interactions energy: -40.629 where: short stacking energy: -32.405 Base-Backbone interact. energy: 0.891 local terms energy: -96.202399 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: 3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -275.172435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.172435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172435 (E_RNA) where: Base-Base interactions energy: -172.013 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.140 local terms energy: -103.584337 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -587.928460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928460 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.002 local terms energy: -166.838059 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -584.158523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158523 (E_RNA) where: Base-Base interactions energy: -417.787 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.621 local terms energy: -165.750567 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.585 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -579.798259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798259 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -163.900 Base-Backbone interact. energy: 1.171 local terms energy: -162.706322 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -23.500 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -562.145238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145238 (E_RNA) where: Base-Base interactions energy: -401.562 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.001 local terms energy: -160.582175 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -550.923946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.923946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923946 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.001 local terms energy: -158.914957 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -501.429813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.429813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.429813 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -134.878 Base-Backbone interact. energy: 4.643 local terms energy: -140.929309 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -41.765 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -380.960783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.960783 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.403 local terms energy: -131.594063 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -256.305112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.305112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.305112 (E_RNA) where: Base-Base interactions energy: -151.303 where: short stacking energy: -76.874 Base-Backbone interact. energy: -0.092 local terms energy: -104.910136 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -132.815830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.815830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.815830 (E_RNA) where: Base-Base interactions energy: -47.038 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.890 local terms energy: -86.102543 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: 7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -274.068724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.068724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.068724 (E_RNA) where: Base-Base interactions energy: -176.220 where: short stacking energy: -79.380 Base-Backbone interact. energy: -0.335 local terms energy: -97.513887 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -597.199271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199271 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.173 local terms energy: -177.343055 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -584.068052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.068052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068052 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.022 local terms energy: -167.520238 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -25.428 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -566.856487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856487 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.015 local terms energy: -164.156752 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.695 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: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -566.671953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.671953 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.001 local terms energy: -154.218430 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.851 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -551.782345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.782345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782345 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.109 local terms energy: -147.421833 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -511.586984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.586984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.586984 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -136.573 Base-Backbone interact. energy: 1.374 local terms energy: -145.108992 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -382.690001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.690001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.690001 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.763 local terms energy: -128.319215 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -260.467069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.467069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.467069 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -72.391 Base-Backbone interact. energy: 0.667 local terms energy: -105.942593 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -300.227617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.227617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.227617 (E_RNA) where: Base-Base interactions energy: -188.996 where: short stacking energy: -84.281 Base-Backbone interact. energy: 3.713 local terms energy: -114.944072 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -12.578 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -124.695638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.695638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.695638 (E_RNA) where: Base-Base interactions energy: -41.547 where: short stacking energy: -39.966 Base-Backbone interact. energy: 0.557 local terms energy: -83.705398 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -597.689357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689357 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.005 local terms energy: -174.515291 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -575.692992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.692992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692992 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.004 local terms energy: -164.171403 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -52.411 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -575.611670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611670 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.858 local terms energy: -157.139246 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -566.438881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438881 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.002 local terms energy: -163.182972 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -564.266917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266917 (E_RNA) where: Base-Base interactions energy: -400.600 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.629 local terms energy: -163.037069 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -478.347722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.347722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.347722 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.584 local terms energy: -125.759948 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -344.674541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.674541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.674541 (E_RNA) where: Base-Base interactions energy: -223.785 where: short stacking energy: -93.227 Base-Backbone interact. energy: -1.061 local terms energy: -119.828747 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -321.676550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.676550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.676550 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -90.318 Base-Backbone interact. energy: -0.272 local terms energy: -113.291898 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -231.626103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.626103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626103 (E_RNA) where: Base-Base interactions energy: -132.388 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.263 local terms energy: -98.975433 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -13.304 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -135.607131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.607131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.607131 (E_RNA) where: Base-Base interactions energy: -50.391 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.222 local terms energy: -84.993641 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -590.357175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357175 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -175.739 Base-Backbone interact. energy: -0.041 local terms energy: -162.345471 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -52.602 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -587.389955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389955 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.003 local terms energy: -174.743604 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -580.638730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638730 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.220 local terms energy: -167.334173 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -568.364356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.364356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364356 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.001 local terms energy: -167.891884 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -483.984914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.984914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.984914 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -133.351 Base-Backbone interact. energy: -1.015 local terms energy: -145.004198 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -34.572 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -550.250621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.250621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250621 (E_RNA) where: Base-Base interactions energy: -394.959 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.002 local terms energy: -155.290407 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -28.550 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -357.651174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.651174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.651174 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -108.301 Base-Backbone interact. energy: -0.181 local terms energy: -130.965975 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -366.102430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.102430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.102430 (E_RNA) where: Base-Base interactions energy: -244.220 where: short stacking energy: -108.479 Base-Backbone interact. energy: -1.398 local terms energy: -120.485168 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -184.726116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.726116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.726116 (E_RNA) where: Base-Base interactions energy: -102.773 where: short stacking energy: -50.877 Base-Backbone interact. energy: -0.264 local terms energy: -81.689966 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -141.967283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.967283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.967283 (E_RNA) where: Base-Base interactions energy: -67.051 where: short stacking energy: -52.550 Base-Backbone interact. energy: -1.230 local terms energy: -73.874940 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -3.011 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: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -598.388057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388057 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.662 local terms energy: -180.395584 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -580.059713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059713 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.001 local terms energy: -165.124763 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.547 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -571.574014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.574014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574014 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.453 local terms energy: -164.984671 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.320 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -571.973423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973423 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.002 local terms energy: -170.455541 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -499.644223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.644223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.644223 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.506 local terms energy: -135.638104 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -33.524 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: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -551.621971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.621971 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -151.163 Base-Backbone interact. energy: -1.276 local terms energy: -155.617438 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -376.774287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.774287 (E_RNA) where: Base-Base interactions energy: -243.905 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.742 local terms energy: -132.127584 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -329.533904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.533904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.533904 (E_RNA) where: Base-Base interactions energy: -224.895 where: short stacking energy: -91.900 Base-Backbone interact. energy: -1.851 local terms energy: -102.788167 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -216.661659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.661659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.661659 (E_RNA) where: Base-Base interactions energy: -120.978 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.015 local terms energy: -95.668247 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -146.561948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.561948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.561948 (E_RNA) where: Base-Base interactions energy: -53.498 where: short stacking energy: -44.839 Base-Backbone interact. energy: -0.305 local terms energy: -92.758209 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -591.299242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.299242 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.001 local terms energy: -167.270592 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.319 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: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -576.381210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381210 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.051 local terms energy: -165.436691 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -586.980696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.980696 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.001 local terms energy: -168.446699 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -567.899541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899541 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.010 local terms energy: -159.900072 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -555.716294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.716294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.716294 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.054 local terms energy: -164.399268 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -493.001231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.001231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001231 (E_RNA) where: Base-Base interactions energy: -354.082 where: short stacking energy: -136.528 Base-Backbone interact. energy: -1.254 local terms energy: -137.664903 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -21.284 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -363.149738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.149738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.149738 (E_RNA) where: Base-Base interactions energy: -243.320 where: short stacking energy: -110.730 Base-Backbone interact. energy: 0.167 local terms energy: -119.997136 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -25.838 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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -351.464685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.464685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.464685 (E_RNA) where: Base-Base interactions energy: -229.145 where: short stacking energy: -98.159 Base-Backbone interact. energy: -0.798 local terms energy: -121.521679 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -20.296 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -220.418981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.418981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.418981 (E_RNA) where: Base-Base interactions energy: -122.863 where: short stacking energy: -63.856 Base-Backbone interact. energy: 0.183 local terms energy: -97.738714 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -153.810847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.810847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.810847 (E_RNA) where: Base-Base interactions energy: -70.061 where: short stacking energy: -52.822 Base-Backbone interact. energy: -0.453 local terms energy: -83.296444 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -592.387481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.387481 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.002 local terms energy: -163.989570 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -25.188 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -570.590483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.590483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590483 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.026 local terms energy: -160.857289 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -577.073529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.073529 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.000 local terms energy: -162.445282 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.573 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -556.377580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377580 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.001 local terms energy: -148.278132 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -562.091659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.091659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091659 (E_RNA) where: Base-Base interactions energy: -405.341 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.239 local terms energy: -156.511815 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -504.431354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.431354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.431354 (E_RNA) where: Base-Base interactions energy: -365.802 where: short stacking energy: -142.660 Base-Backbone interact. energy: 1.560 local terms energy: -140.189016 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -365.082506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.082506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.082506 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -110.351 Base-Backbone interact. energy: -0.025 local terms energy: -119.335715 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -28.291 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -347.114695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.114695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.114695 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -99.256 Base-Backbone interact. energy: 0.218 local terms energy: -102.343208 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -19.450 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -242.203513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.203513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.203513 (E_RNA) where: Base-Base interactions energy: -137.503 where: short stacking energy: -67.479 Base-Backbone interact. energy: 0.149 local terms energy: -104.849520 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -142.714911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.714911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.714911 (E_RNA) where: Base-Base interactions energy: -67.647 where: short stacking energy: -41.443 Base-Backbone interact. energy: 2.540 local terms energy: -78.488815 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -583.826010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.826010 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.002 local terms energy: -167.791713 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -26.092 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -579.309882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309882 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.052 local terms energy: -169.767829 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -571.631790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.631790 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.592 local terms energy: -162.319431 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -27.560 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: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -559.947784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947784 (E_RNA) where: Base-Base interactions energy: -400.853 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.008 local terms energy: -159.086682 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -561.482059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.482059 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.014 local terms energy: -160.324591 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -492.582156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.582156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.582156 (E_RNA) where: Base-Base interactions energy: -347.355 where: short stacking energy: -125.132 Base-Backbone interact. energy: -0.049 local terms energy: -145.177884 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -383.674508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.674508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.674508 (E_RNA) where: Base-Base interactions energy: -243.141 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.495 local terms energy: -140.038988 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -28.255 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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -361.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.388109 (E_RNA) where: Base-Base interactions energy: -243.972 where: short stacking energy: -104.811 Base-Backbone interact. energy: -0.821 local terms energy: -116.595254 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -22.809 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -142.410230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.410230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.410230 (E_RNA) where: Base-Base interactions energy: -44.720 where: short stacking energy: -44.720 Base-Backbone interact. energy: -0.387 local terms energy: -97.627105 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -202.424969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.424969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.424969 (E_RNA) where: Base-Base interactions energy: -94.203 where: short stacking energy: -50.966 Base-Backbone interact. energy: -1.652 local terms energy: -108.649224 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -597.393705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.393705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393705 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.004 local terms energy: -168.124136 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -573.802131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.802131 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.001 local terms energy: -171.286808 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -562.083023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083023 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -158.917 Base-Backbone interact. energy: -1.192 local terms energy: -174.086807 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -564.744154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.744154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744154 (E_RNA) where: Base-Base interactions energy: -412.752 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.174 local terms energy: -151.817598 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -24.905 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -571.955305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.955305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.955305 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.042 local terms energy: -160.756187 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -489.829941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.829941 (E_RNA) where: Base-Base interactions energy: -352.145 where: short stacking energy: -124.982 Base-Backbone interact. energy: 0.311 local terms energy: -138.538814 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -366.588965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.588965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.588965 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -90.855 Base-Backbone interact. energy: -0.112 local terms energy: -129.021818 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -359.983053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.983053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.983053 (E_RNA) where: Base-Base interactions energy: -242.923 where: short stacking energy: -104.577 Base-Backbone interact. energy: -0.388 local terms energy: -116.862736 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -147.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.569435 (E_RNA) where: Base-Base interactions energy: -53.595 where: short stacking energy: -45.796 Base-Backbone interact. energy: -1.248 local terms energy: -92.726604 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: 2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -188.823465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.823465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.823465 (E_RNA) where: Base-Base interactions energy: -100.381 where: short stacking energy: -42.286 Base-Backbone interact. energy: -1.120 local terms energy: -87.321719 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -582.751559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751559 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.031 local terms energy: -171.631025 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -591.023547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023547 (E_RNA) where: Base-Base interactions energy: -429.088 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.415 local terms energy: -161.520771 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -569.953627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953627 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.002 local terms energy: -164.721788 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -52.299 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: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -574.081390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081390 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -164.955 Base-Backbone interact. energy: 0.009 local terms energy: -158.040425 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -566.622375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.622375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.622375 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.108 local terms energy: -164.964186 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -503.075733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.075733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.075733 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -135.782 Base-Backbone interact. energy: 0.689 local terms energy: -146.071168 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -382.107082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.107082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.107082 (E_RNA) where: Base-Base interactions energy: -254.159 where: short stacking energy: -101.693 Base-Backbone interact. energy: 1.540 local terms energy: -129.488215 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -23.337 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: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -357.579120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.579120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.579120 (E_RNA) where: Base-Base interactions energy: -236.751 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.599 local terms energy: -120.229063 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -191.987497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.987497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.987497 (E_RNA) where: Base-Base interactions energy: -100.626 where: short stacking energy: -52.307 Base-Backbone interact. energy: -1.433 local terms energy: -92.142494 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -131.927869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.927869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.927869 (E_RNA) where: Base-Base interactions energy: -49.195 where: short stacking energy: -36.962 Base-Backbone interact. energy: -0.012 local terms energy: -82.720762 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: 3.813 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: 209 Temperature: 0.900000 Total energy: -588.931524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931524 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.001 local terms energy: -173.830393 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -567.410039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.410039 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.005 local terms energy: -158.192415 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.236 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -568.877003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.877003 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.288 local terms energy: -165.990894 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -23.774 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -570.407723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.407723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.407723 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.000 local terms energy: -164.727612 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -553.376981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376981 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.010 local terms energy: -158.903195 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -499.899981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.899981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899981 (E_RNA) where: Base-Base interactions energy: -356.426 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.247 local terms energy: -143.226913 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -391.028494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.028494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.028494 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.120 local terms energy: -124.586343 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -354.457307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.457307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.457307 (E_RNA) where: Base-Base interactions energy: -237.567 where: short stacking energy: -104.477 Base-Backbone interact. energy: -0.390 local terms energy: -116.499719 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -24.854 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: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -245.861938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.861938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.861938 (E_RNA) where: Base-Base interactions energy: -143.834 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.121 local terms energy: -101.907221 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -15.837 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -128.529640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.529640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.529640 (E_RNA) where: Base-Base interactions energy: -41.489 where: short stacking energy: -33.736 Base-Backbone interact. energy: 0.600 local terms energy: -87.641109 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: 2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -593.924991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924991 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.001 local terms energy: -175.271446 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -29.748 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -586.037342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.037342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037342 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -163.813 Base-Backbone interact. energy: 0.286 local terms energy: -166.238743 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -52.076 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -575.938809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938809 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.001 local terms energy: -160.510790 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -566.542210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542210 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.633026 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.908 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -564.251930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251930 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.026 local terms energy: -153.006257 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.980 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -495.376720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376720 (E_RNA) where: Base-Base interactions energy: -353.083 where: short stacking energy: -128.456 Base-Backbone interact. energy: 1.311 local terms energy: -143.883754 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -353.942738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.942738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.942738 (E_RNA) where: Base-Base interactions energy: -235.943 where: short stacking energy: -99.778 Base-Backbone interact. energy: -1.266 local terms energy: -116.733858 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -23.717 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -361.505700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.505700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.505700 (E_RNA) where: Base-Base interactions energy: -244.023 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.746 local terms energy: -116.737119 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -238.632457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.632457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.632457 (E_RNA) where: Base-Base interactions energy: -139.335 where: short stacking energy: -62.544 Base-Backbone interact. energy: -0.089 local terms energy: -99.209120 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -125.604174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.604174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.604174 (E_RNA) where: Base-Base interactions energy: -42.093 where: short stacking energy: -36.858 Base-Backbone interact. energy: 0.101 local terms energy: -83.611388 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: 0.216 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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -588.607404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.607404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607404 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.023 local terms energy: -172.719851 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -52.981 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: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -592.256651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256651 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.003 local terms energy: -166.666627 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -569.246009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.246009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246009 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.290 local terms energy: -172.338666 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.328 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: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -568.478844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478844 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.003 local terms energy: -160.156764 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -528.797647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797647 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.016 local terms energy: -153.176633 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -470.730904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.730904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.730904 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -128.053 Base-Backbone interact. energy: 1.100 local terms energy: -135.665530 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -367.061317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.061317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061317 (E_RNA) where: Base-Base interactions energy: -238.954 where: short stacking energy: -93.997 Base-Backbone interact. energy: -1.075 local terms energy: -127.031562 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.301 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -356.241611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.241611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.241611 (E_RNA) where: Base-Base interactions energy: -239.303 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.290 local terms energy: -116.648266 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -246.447234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.447234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.447234 (E_RNA) where: Base-Base interactions energy: -148.457 where: short stacking energy: -81.771 Base-Backbone interact. energy: 0.076 local terms energy: -98.067086 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -133.651434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.651434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.651434 (E_RNA) where: Base-Base interactions energy: -42.734 where: short stacking energy: -28.134 Base-Backbone interact. energy: 0.235 local terms energy: -91.151646 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: 5.320 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: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -596.779442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.779442 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -171.643623 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -583.491048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.491048 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.002 local terms energy: -165.347340 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -579.603396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603396 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.577 local terms energy: -163.117671 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.259 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -570.719626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719626 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.002 local terms energy: -165.362071 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.973 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: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -538.193969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.193969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.193969 (E_RNA) where: Base-Base interactions energy: -382.709 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.060 local terms energy: -155.424660 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.032 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -491.021806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.021806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.021806 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -130.413 Base-Backbone interact. energy: -1.588 local terms energy: -143.892573 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -365.541249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.541249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.541249 (E_RNA) where: Base-Base interactions energy: -254.928 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.265 local terms energy: -110.348118 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -345.266862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.266862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.266862 (E_RNA) where: Base-Base interactions energy: -216.209 where: short stacking energy: -85.390 Base-Backbone interact. energy: 1.283 local terms energy: -130.340051 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -14.830 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: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -243.683432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.683432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.683432 (E_RNA) where: Base-Base interactions energy: -130.861 where: short stacking energy: -54.038 Base-Backbone interact. energy: 0.379 local terms energy: -113.201226 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -15.356 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -138.854579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.854579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.854579 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -36.147 Base-Backbone interact. energy: -0.576 local terms energy: -85.379305 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -597.596018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.596018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596018 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.402 local terms energy: -168.283230 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -582.141400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141400 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.005 local terms energy: -161.997728 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -577.869932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.869932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869932 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.149 local terms energy: -169.651717 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -552.631745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631745 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.364 local terms energy: -154.727267 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -44.491 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: 213 Temperature: 1.100000 Total energy: -550.872409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.872409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872409 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.020 local terms energy: -147.734552 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -483.017106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.017106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.017106 (E_RNA) where: Base-Base interactions energy: -340.710 where: short stacking energy: -122.441 Base-Backbone interact. energy: -1.632 local terms energy: -140.674511 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -32.895 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -397.834873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.834873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.834873 (E_RNA) where: Base-Base interactions energy: -274.238 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.119 local terms energy: -125.671795 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -333.638408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.638408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.638408 (E_RNA) where: Base-Base interactions energy: -224.348 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.385 local terms energy: -108.904674 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -245.442335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.442335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.442335 (E_RNA) where: Base-Base interactions energy: -132.831 where: short stacking energy: -66.895 Base-Backbone interact. energy: -1.240 local terms energy: -111.371929 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -135.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.677104 (E_RNA) where: Base-Base interactions energy: -43.945 where: short stacking energy: -31.791 Base-Backbone interact. energy: -2.451 local terms energy: -89.281149 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: 3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -592.910408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.910408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.910408 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.044 local terms energy: -170.761146 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -50.736 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: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -587.468533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.468533 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.001 local terms energy: -169.318706 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.426 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -580.579915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579915 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.000 local terms energy: -169.609433 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -25.663 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: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -541.321887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.321887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.321887 (E_RNA) where: Base-Base interactions energy: -384.231 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.205 local terms energy: -156.886092 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.674 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: 214 Temperature: 1.100000 Total energy: -509.018161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.018161 (E_RNA) where: Base-Base interactions energy: -364.551 where: short stacking energy: -137.794 Base-Backbone interact. energy: -1.058 local terms energy: -143.408531 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -543.346870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.346870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346870 (E_RNA) where: Base-Base interactions energy: -389.151 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.025 local terms energy: -154.170710 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.171 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -342.671345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.671345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.671345 (E_RNA) where: Base-Base interactions energy: -231.557 where: short stacking energy: -84.108 Base-Backbone interact. energy: 0.527 local terms energy: -111.641702 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -369.751664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751664 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.399 local terms energy: -107.749401 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -253.477969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.477969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.477969 (E_RNA) where: Base-Base interactions energy: -146.734 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.417 local terms energy: -106.345989 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -126.075515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.075515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.075515 (E_RNA) where: Base-Base interactions energy: -42.249 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.550 local terms energy: -83.276820 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -585.644289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644289 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.000 local terms energy: -163.120566 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -54.259 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: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -585.540015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540015 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.005 local terms energy: -164.767975 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -19.578 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -579.888512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888512 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.018 local terms energy: -173.216108 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -561.528129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.528129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.528129 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.018 local terms energy: -153.787183 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.566 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: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -503.317019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.317019 (E_RNA) where: Base-Base interactions energy: -358.256 where: short stacking energy: -143.425 Base-Backbone interact. energy: -1.736 local terms energy: -143.325831 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -536.077491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077491 (E_RNA) where: Base-Base interactions energy: -389.093 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.032 local terms energy: -146.952001 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -349.959763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.959763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.959763 (E_RNA) where: Base-Base interactions energy: -233.998 where: short stacking energy: -93.785 Base-Backbone interact. energy: -1.275 local terms energy: -115.075415 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -9.572 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: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -348.316078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.316078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.316078 (E_RNA) where: Base-Base interactions energy: -221.680 where: short stacking energy: -85.055 Base-Backbone interact. energy: -0.529 local terms energy: -126.107842 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.974 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -240.422303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.422303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.422303 (E_RNA) where: Base-Base interactions energy: -129.733 where: short stacking energy: -68.285 Base-Backbone interact. energy: -0.708 local terms energy: -110.239750 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -142.723747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.723747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.723747 (E_RNA) where: Base-Base interactions energy: -58.327 where: short stacking energy: -49.233 Base-Backbone interact. energy: 0.844 local terms energy: -86.214784 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: 2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -595.005550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005550 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.001 local terms energy: -172.834806 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.564 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -581.052120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052120 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.167 local terms energy: -168.663829 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -592.192968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192968 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.002 local terms energy: -181.117079 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -556.142839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.142839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142839 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.085 local terms energy: -158.864456 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -45.993 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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -543.963947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963947 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.483 local terms energy: -150.906709 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.104 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -476.959893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.959893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.959893 (E_RNA) where: Base-Base interactions energy: -341.379 where: short stacking energy: -128.244 Base-Backbone interact. energy: 0.646 local terms energy: -136.227254 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -381.286430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.286430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286430 (E_RNA) where: Base-Base interactions energy: -265.620 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.514 local terms energy: -115.152366 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -368.199828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.199828 (E_RNA) where: Base-Base interactions energy: -252.433 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.210 local terms energy: -115.556512 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -163.995235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.995235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.995235 (E_RNA) where: Base-Base interactions energy: -89.310 where: short stacking energy: -56.440 Base-Backbone interact. energy: 2.104 local terms energy: -76.789113 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -129.732350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.732350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.732350 (E_RNA) where: Base-Base interactions energy: -52.050 where: short stacking energy: -38.188 Base-Backbone interact. energy: -0.159 local terms energy: -77.523019 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -588.350638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350638 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.004 local terms energy: -174.152507 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -583.860716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860716 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.166 local terms energy: -168.280136 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.520 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -566.169903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.169903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169903 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.264 local terms energy: -161.659224 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -566.527037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.527037 (E_RNA) where: Base-Base interactions energy: -403.751 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.099 local terms energy: -162.677598 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -26.380 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -553.439310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.439310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439310 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.096 local terms energy: -155.193388 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -495.545137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.545137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.545137 (E_RNA) where: Base-Base interactions energy: -351.208 where: short stacking energy: -140.650 Base-Backbone interact. energy: -1.996 local terms energy: -142.340594 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.031 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -390.670009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.670009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.670009 (E_RNA) where: Base-Base interactions energy: -269.955 where: short stacking energy: -105.643 Base-Backbone interact. energy: 0.099 local terms energy: -120.813426 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -378.991940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.991940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.991940 (E_RNA) where: Base-Base interactions energy: -255.375 where: short stacking energy: -100.184 Base-Backbone interact. energy: 0.894 local terms energy: -124.511201 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -153.870181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.870181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.870181 (E_RNA) where: Base-Base interactions energy: -71.297 where: short stacking energy: -44.990 Base-Backbone interact. energy: -0.412 local terms energy: -82.160542 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -136.638209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.638209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.638209 (E_RNA) where: Base-Base interactions energy: -46.506 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.535 local terms energy: -89.596685 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -593.497078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.497078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497078 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.004 local terms energy: -177.194241 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -586.881695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881695 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.209138 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -565.029701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.029701 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.160 local terms energy: -154.760022 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.768123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768123 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.002 local terms energy: -160.383264 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.605 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -567.497116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.497116 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.949 local terms energy: -159.835120 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -459.514365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.514365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.514365 (E_RNA) where: Base-Base interactions energy: -327.657 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.310 local terms energy: -131.547392 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -374.806143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.806143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.806143 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.357 local terms energy: -119.540193 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -369.897148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.897148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.897148 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -95.328 Base-Backbone interact. energy: -0.704 local terms energy: -127.309187 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -141.905271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.905271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.905271 (E_RNA) where: Base-Base interactions energy: -60.012 where: short stacking energy: -58.668 Base-Backbone interact. energy: -0.940 local terms energy: -80.953373 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -132.092673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.092673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.092673 (E_RNA) where: Base-Base interactions energy: -37.784 where: short stacking energy: -31.032 Base-Backbone interact. energy: 0.018 local terms energy: -94.489809 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -593.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010243 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -175.200 Base-Backbone interact. energy: -0.002 local terms energy: -163.492288 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -591.593767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593767 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.004 local terms energy: -168.741937 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -592.258677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258677 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.046 local terms energy: -169.194009 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -569.762516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762516 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.000 local terms energy: -166.322216 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -26.751 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: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -544.482475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.482475 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.357 local terms energy: -155.314447 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.484 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -475.931238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.931238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.931238 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -118.543 Base-Backbone interact. energy: 0.740 local terms energy: -141.630951 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -365.164622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.164622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.164622 (E_RNA) where: Base-Base interactions energy: -241.676 where: short stacking energy: -96.044 Base-Backbone interact. energy: -0.461 local terms energy: -123.027363 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -346.232978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.232978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.232978 (E_RNA) where: Base-Base interactions energy: -231.708 where: short stacking energy: -94.280 Base-Backbone interact. energy: -0.641 local terms energy: -113.883458 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -141.799599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.799599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.799599 (E_RNA) where: Base-Base interactions energy: -51.357 where: short stacking energy: -48.651 Base-Backbone interact. energy: -1.008 local terms energy: -89.434683 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: 6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -140.219524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.219524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.219524 (E_RNA) where: Base-Base interactions energy: -51.975 where: short stacking energy: -49.671 Base-Backbone interact. energy: 0.785 local terms energy: -89.029207 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -594.785554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785554 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.124 local terms energy: -175.459852 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -583.214270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214270 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.003 local terms energy: -172.995106 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -567.357754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357754 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.009 local terms energy: -162.463691 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -568.395225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.395225 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.025 local terms energy: -166.607779 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -473.417872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417872 (E_RNA) where: Base-Base interactions energy: -332.873 where: short stacking energy: -137.889 Base-Backbone interact. energy: 0.969 local terms energy: -141.514206 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -544.431258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431258 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.358 local terms energy: -157.347553 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -369.575264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.575264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.575264 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.470 local terms energy: -117.185185 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -370.841317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.841317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.841317 (E_RNA) where: Base-Base interactions energy: -250.066 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.598 local terms energy: -120.177758 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -30.227 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -141.687592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.687592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.687592 (E_RNA) where: Base-Base interactions energy: -43.169 where: short stacking energy: -37.571 Base-Backbone interact. energy: -0.745 local terms energy: -97.773275 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: 5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -126.433629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.433629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.433629 (E_RNA) where: Base-Base interactions energy: -42.023 where: short stacking energy: -35.904 Base-Backbone interact. energy: 0.445 local terms energy: -86.388030 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -581.529197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.529197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.529197 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.002 local terms energy: -166.197865 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -584.184490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.184490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184490 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.023 local terms energy: -166.346019 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -28.437 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -571.933958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933958 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.015 local terms energy: -159.118098 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.417 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -540.567227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.567227 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.214 local terms energy: -157.364645 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.214 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -498.382852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.382852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.382852 (E_RNA) where: Base-Base interactions energy: -355.342 where: short stacking energy: -128.983 Base-Backbone interact. energy: -1.125 local terms energy: -142.587317 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -545.284863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284863 (E_RNA) where: Base-Base interactions energy: -384.566 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.522 local terms energy: -160.196506 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -361.465227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.465227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.465227 (E_RNA) where: Base-Base interactions energy: -234.392 where: short stacking energy: -97.753 Base-Backbone interact. energy: -1.553 local terms energy: -125.520323 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -374.372886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.372886 (E_RNA) where: Base-Base interactions energy: -254.310 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.540 local terms energy: -119.523456 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -142.056280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.056280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.056280 (E_RNA) where: Base-Base interactions energy: -55.518 where: short stacking energy: -42.011 Base-Backbone interact. energy: -0.638 local terms energy: -85.900427 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: 5.166 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -130.177917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.177917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.177917 (E_RNA) where: Base-Base interactions energy: -39.955 where: short stacking energy: -39.573 Base-Backbone interact. energy: -0.286 local terms energy: -89.936392 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -592.774095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774095 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.036 local terms energy: -176.369996 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -585.255455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.255455 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.000 local terms energy: -168.620169 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.477 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -560.115985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.115985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115985 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.701 local terms energy: -160.114148 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -19.974 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -572.373078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373078 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.002 local terms energy: -165.347489 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -550.320628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320628 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -159.932 Base-Backbone interact. energy: 0.934 local terms energy: -155.651270 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -468.874580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.874580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.874580 (E_RNA) where: Base-Base interactions energy: -332.978 where: short stacking energy: -121.667 Base-Backbone interact. energy: -0.054 local terms energy: -135.843097 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -402.798489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.798489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.798489 (E_RNA) where: Base-Base interactions energy: -282.594 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.263 local terms energy: -119.941138 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -365.843660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.843660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.843660 (E_RNA) where: Base-Base interactions energy: -245.470 where: short stacking energy: -114.373 Base-Backbone interact. energy: 0.739 local terms energy: -121.701604 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -141.438477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.438477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.438477 (E_RNA) where: Base-Base interactions energy: -51.720 where: short stacking energy: -41.805 Base-Backbone interact. energy: -1.564 local terms energy: -88.155159 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -152.183565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.183565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.183565 (E_RNA) where: Base-Base interactions energy: -57.981 where: short stacking energy: -48.931 Base-Backbone interact. energy: 0.245 local terms energy: -94.447079 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -588.932390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932390 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.001 local terms energy: -169.525040 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -559.444536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.444536 (E_RNA) where: Base-Base interactions energy: -395.230 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.002 local terms energy: -164.213093 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -26.155 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -569.798042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798042 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.013 local terms energy: -166.930966 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -565.654420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654420 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.172 local terms energy: -162.842974 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -537.585819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.585819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585819 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -148.758 Base-Backbone interact. energy: 1.628 local terms energy: -151.520358 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -489.081336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.081336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.081336 (E_RNA) where: Base-Base interactions energy: -345.007 where: short stacking energy: -126.006 Base-Backbone interact. energy: -0.186 local terms energy: -143.888031 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -33.618 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -411.860688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.860688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.860688 (E_RNA) where: Base-Base interactions energy: -285.245 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.049 local terms energy: -126.566214 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -372.843577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.843577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.843577 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -101.583 Base-Backbone interact. energy: -1.001 local terms energy: -120.875497 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -145.027452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.027452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.027452 (E_RNA) where: Base-Base interactions energy: -49.364 where: short stacking energy: -49.229 Base-Backbone interact. energy: -0.634 local terms energy: -95.029221 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: 4.682 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -130.054840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.054840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.054840 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -38.473 Base-Backbone interact. energy: -0.795 local terms energy: -86.287947 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -594.540847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.540847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540847 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.413 local terms energy: -175.593189 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -555.800436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.800436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.800436 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.010 local terms energy: -164.273645 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.398 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -581.560660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.560660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560660 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.001 local terms energy: -172.601144 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -566.831200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831200 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.122 local terms energy: -166.143754 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -542.856030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.856030 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.006 local terms energy: -143.737334 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -481.414406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.414406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.414406 (E_RNA) where: Base-Base interactions energy: -342.370 where: short stacking energy: -124.363 Base-Backbone interact. energy: 0.609 local terms energy: -139.653987 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -428.406916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.406916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.406916 (E_RNA) where: Base-Base interactions energy: -296.859 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.148 local terms energy: -133.409214 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -348.069453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.069453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.069453 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -103.546 Base-Backbone interact. energy: 2.405 local terms energy: -107.601631 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -138.729094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.729094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.729094 (E_RNA) where: Base-Base interactions energy: -47.264 where: short stacking energy: -39.700 Base-Backbone interact. energy: -0.847 local terms energy: -90.618368 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -142.059574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.059574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.059574 (E_RNA) where: Base-Base interactions energy: -58.237 where: short stacking energy: -39.216 Base-Backbone interact. energy: -0.878 local terms energy: -82.944363 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -582.778878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.778878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778878 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.072 local terms energy: -177.723622 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -588.001535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.001535 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.001 local terms energy: -167.776368 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -567.615705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615705 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.008 local terms energy: -158.826265 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.372 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: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -553.207306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.207306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.207306 (E_RNA) where: Base-Base interactions energy: -395.244 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.001 local terms energy: -157.962625 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -567.852366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852366 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.614 local terms energy: -155.713879 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -480.437779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.437779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.437779 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -131.898 Base-Backbone interact. energy: -1.635 local terms energy: -133.769325 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -417.052569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.052569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.052569 (E_RNA) where: Base-Base interactions energy: -285.500 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.172 local terms energy: -131.380505 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -361.449022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.449022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.449022 (E_RNA) where: Base-Base interactions energy: -239.245 where: short stacking energy: -109.880 Base-Backbone interact. energy: -0.121 local terms energy: -122.083388 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -140.005257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.005257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.005257 (E_RNA) where: Base-Base interactions energy: -42.595 where: short stacking energy: -37.572 Base-Backbone interact. energy: -1.351 local terms energy: -96.059860 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: 0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -136.261496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.261496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.261496 (E_RNA) where: Base-Base interactions energy: -49.638 where: short stacking energy: -41.328 Base-Backbone interact. energy: -1.174 local terms energy: -85.449991 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -13.635 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -598.123420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.123420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123420 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.003 local terms energy: -173.338378 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -52.548 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -581.854210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.854210 (E_RNA) where: Base-Base interactions energy: -417.303 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.733 local terms energy: -165.288565 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -559.881993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881993 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.002 local terms energy: -154.678523 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -552.260000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.260000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260000 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.068 local terms energy: -163.040509 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -567.304767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304767 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.091 local terms energy: -154.879026 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -475.442196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.442196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.442196 (E_RNA) where: Base-Base interactions energy: -340.898 where: short stacking energy: -120.260 Base-Backbone interact. energy: -1.359 local terms energy: -133.599159 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -439.680429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.680429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.680429 (E_RNA) where: Base-Base interactions energy: -317.122 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.423 local terms energy: -122.135893 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -338.568012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.568012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.568012 (E_RNA) where: Base-Base interactions energy: -225.112 where: short stacking energy: -100.431 Base-Backbone interact. energy: -1.304 local terms energy: -112.337960 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -181.196940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.196940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.196940 (E_RNA) where: Base-Base interactions energy: -95.224 where: short stacking energy: -48.198 Base-Backbone interact. energy: -1.381 local terms energy: -84.591679 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -132.745616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.745616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.745616 (E_RNA) where: Base-Base interactions energy: -52.186 where: short stacking energy: -45.195 Base-Backbone interact. energy: -0.081 local terms energy: -80.478276 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -4.073 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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -587.710693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710693 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.043 local terms energy: -162.752602 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -565.473552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473552 (E_RNA) where: Base-Base interactions energy: -408.462 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.001 local terms energy: -157.010173 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -563.849449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.849449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849449 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.038 local terms energy: -150.064968 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -561.630288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630288 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.005 local terms energy: -160.562859 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -529.962300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.962300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.962300 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.077 local terms energy: -150.893884 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -51.055 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -443.410590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.410590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.410590 (E_RNA) where: Base-Base interactions energy: -306.594 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.007 local terms energy: -137.116650 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -481.187536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.187536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.187536 (E_RNA) where: Base-Base interactions energy: -336.515 where: short stacking energy: -129.843 Base-Backbone interact. energy: -0.582 local terms energy: -144.090633 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -34.478 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -371.752046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.752046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.752046 (E_RNA) where: Base-Base interactions energy: -254.599 where: short stacking energy: -100.174 Base-Backbone interact. energy: 1.578 local terms energy: -122.119509 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -173.809513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.809513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.809513 (E_RNA) where: Base-Base interactions energy: -92.521 where: short stacking energy: -47.548 Base-Backbone interact. energy: -0.562 local terms energy: -80.726525 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: 6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -136.615477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.615477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.615477 (E_RNA) where: Base-Base interactions energy: -47.738 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.176 local terms energy: -88.701510 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: 2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -591.736283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736283 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.004 local terms energy: -173.000805 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -589.076241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076241 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.007 local terms energy: -158.686587 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -574.369293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.369293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369293 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.000 local terms energy: -151.565921 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.842 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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -558.386330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.386330 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.219 local terms energy: -164.712228 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -551.018415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018415 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.005 local terms energy: -145.500478 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -466.799421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.799421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.799421 (E_RNA) where: Base-Base interactions energy: -333.523 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.771 local terms energy: -132.505564 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -41.581 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -472.916576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.916576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.916576 (E_RNA) where: Base-Base interactions energy: -331.730 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.660 local terms energy: -140.526282 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -37.737 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -354.510755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.510755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510755 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.166 local terms energy: -119.861570 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -184.079665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.079665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.079665 (E_RNA) where: Base-Base interactions energy: -89.977 where: short stacking energy: -58.383 Base-Backbone interact. energy: -0.996 local terms energy: -93.106916 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -127.980158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.980158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.980158 (E_RNA) where: Base-Base interactions energy: -49.756 where: short stacking energy: -39.016 Base-Backbone interact. energy: -0.427 local terms energy: -77.796428 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -0.084 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -593.834192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834192 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.163 local terms energy: -167.988929 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.928 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: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.124799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.124799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.124799 (E_RNA) where: Base-Base interactions energy: -425.721 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.001 local terms energy: -164.403440 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -564.542708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.542708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542708 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.047 local terms energy: -148.014117 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -561.274379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274379 (E_RNA) where: Base-Base interactions energy: -397.630 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.002 local terms energy: -163.642764 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -547.271549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271549 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.015 local terms energy: -155.793269 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -495.641541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.641541 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -137.220 Base-Backbone interact. energy: 0.898 local terms energy: -131.559617 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -491.806578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.806578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806578 (E_RNA) where: Base-Base interactions energy: -351.905 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.613 local terms energy: -139.289509 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -356.752417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.752417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.752417 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -90.867 Base-Backbone interact. energy: -0.114 local terms energy: -121.367610 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -227.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.167524 (E_RNA) where: Base-Base interactions energy: -138.811 where: short stacking energy: -71.233 Base-Backbone interact. energy: -0.297 local terms energy: -88.058772 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -11.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -130.032382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.032382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.032382 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.773 local terms energy: -90.831001 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: 3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -593.738743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738743 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.157 local terms energy: -170.929212 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -51.648 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -592.412013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412013 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.004 local terms energy: -182.309937 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -567.947317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.947317 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.197 local terms energy: -165.002074 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -561.318607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.318607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.318607 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.136 local terms energy: -149.605957 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -554.780018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.780018 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.007 local terms energy: -171.198345 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -494.170457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.170457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.170457 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -139.994 Base-Backbone interact. energy: -0.317 local terms energy: -130.193534 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -37.408 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -532.925354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.925354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925354 (E_RNA) where: Base-Base interactions energy: -369.380 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.174 local terms energy: -164.107664 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -350.076499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.076499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.076499 (E_RNA) where: Base-Base interactions energy: -238.456 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.588 local terms energy: -111.031619 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -28.318 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -148.360915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.360915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.360915 (E_RNA) where: Base-Base interactions energy: -55.002 where: short stacking energy: -48.718 Base-Backbone interact. energy: -0.678 local terms energy: -93.043740 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -182.124114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.124114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.124114 (E_RNA) where: Base-Base interactions energy: -102.077 where: short stacking energy: -51.715 Base-Backbone interact. energy: 0.516 local terms energy: -80.562416 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -16.352 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -593.060279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060279 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.000 local terms energy: -172.937745 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -26.169 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -586.273033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273033 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.599 local terms energy: -171.751765 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -52.319 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -566.260601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.260601 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.007 local terms energy: -158.676707 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -575.362710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362710 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.051 local terms energy: -160.755356 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -550.490359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.490359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.490359 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.005 local terms energy: -150.218651 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.598 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -544.569830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.569830 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.043 local terms energy: -155.892455 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -472.689042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.689042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.689042 (E_RNA) where: Base-Base interactions energy: -338.211 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.020 local terms energy: -135.271012 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -375.326646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.326646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.326646 (E_RNA) where: Base-Base interactions energy: -258.202 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.195 local terms energy: -116.971900 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -150.229452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.229452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.229452 (E_RNA) where: Base-Base interactions energy: -61.987 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.254 local terms energy: -87.988001 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -178.054918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.054918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.054918 (E_RNA) where: Base-Base interactions energy: -78.009 where: short stacking energy: -50.281 Base-Backbone interact. energy: 0.371 local terms energy: -101.176091 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -596.696684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.696684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696684 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.572 local terms energy: -175.573106 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -580.593542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593542 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -166.706262 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.643 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -566.088214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088214 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -160.100 Base-Backbone interact. energy: 1.106 local terms energy: -162.074135 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -569.936057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.936057 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.013 local terms energy: -166.392800 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.154 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: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -549.223785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.223785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.223785 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.173 local terms energy: -160.092370 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -542.479322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479322 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.008 local terms energy: -157.096228 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.636 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -456.848509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.848509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.848509 (E_RNA) where: Base-Base interactions energy: -324.137 where: short stacking energy: -123.071 Base-Backbone interact. energy: 1.022 local terms energy: -135.185978 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -331.798856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.798856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.798856 (E_RNA) where: Base-Base interactions energy: -220.118 where: short stacking energy: -89.717 Base-Backbone interact. energy: -1.067 local terms energy: -110.614108 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -14.973 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -141.556431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.556431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.556431 (E_RNA) where: Base-Base interactions energy: -60.988 where: short stacking energy: -26.546 Base-Backbone interact. energy: -0.528 local terms energy: -80.039717 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: 4.816 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -132.147385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.147385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.147385 (E_RNA) where: Base-Base interactions energy: -49.918 where: short stacking energy: -37.305 Base-Backbone interact. energy: -1.490 local terms energy: -80.739793 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: 7.172 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: 233 Temperature: 0.900000 Total energy: -594.602201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602201 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.160 local terms energy: -175.131785 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -577.467342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467342 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.009 local terms energy: -167.838910 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -568.183487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.183487 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.017 local terms energy: -151.853167 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -568.985563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985563 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.123 local terms energy: -159.597898 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -553.162487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162487 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.111 local terms energy: -152.742869 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -546.258484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.258484 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -147.914 Base-Backbone interact. energy: -0.001 local terms energy: -158.663742 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -446.715045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.715045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.715045 (E_RNA) where: Base-Base interactions energy: -324.765 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.360 local terms energy: -121.590216 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -345.830148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.830148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.830148 (E_RNA) where: Base-Base interactions energy: -231.156 where: short stacking energy: -98.307 Base-Backbone interact. energy: 0.952 local terms energy: -117.351924 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -149.619584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.619584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.619584 (E_RNA) where: Base-Base interactions energy: -68.391 where: short stacking energy: -39.802 Base-Backbone interact. energy: -0.296 local terms energy: -82.997628 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -132.350412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.350412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.350412 (E_RNA) where: Base-Base interactions energy: -37.035 where: short stacking energy: -35.558 Base-Backbone interact. energy: 0.544 local terms energy: -95.859619 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -577.884377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884377 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.001 local terms energy: -168.316531 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -582.281880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281880 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.181 local terms energy: -161.305750 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -586.010074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010074 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.003 local terms energy: -164.073175 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -563.522619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.522619 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.281 local terms energy: -148.834929 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.415 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -544.247356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.247356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.247356 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.015 local terms energy: -151.637253 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -527.650233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.650233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.650233 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.193 local terms energy: -143.975609 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -429.637833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.637833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.637833 (E_RNA) where: Base-Base interactions energy: -307.969 where: short stacking energy: -118.706 Base-Backbone interact. energy: 0.694 local terms energy: -122.362317 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -28.657 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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -347.069089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.069089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.069089 (E_RNA) where: Base-Base interactions energy: -238.603 where: short stacking energy: -101.176 Base-Backbone interact. energy: -0.275 local terms energy: -108.190357 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -143.919022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.919022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.919022 (E_RNA) where: Base-Base interactions energy: -44.727 where: short stacking energy: -43.687 Base-Backbone interact. energy: -0.661 local terms energy: -98.531004 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -126.381314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.381314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.381314 (E_RNA) where: Base-Base interactions energy: -38.823 where: short stacking energy: -33.042 Base-Backbone interact. energy: -0.290 local terms energy: -87.267694 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: 3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -581.311704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.311704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311704 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.001 local terms energy: -169.904347 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -584.781785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781785 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.088 local terms energy: -172.287550 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -573.606178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.606178 (E_RNA) where: Base-Base interactions energy: -408.855 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.033 local terms energy: -164.717914 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -554.579482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.579482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579482 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.159 local terms energy: -148.530605 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -43.084 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -561.491675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.491675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491675 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.007 local terms energy: -156.463136 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -540.392330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.392330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.392330 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.008 local terms energy: -144.555907 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -408.864864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.864864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.864864 (E_RNA) where: Base-Base interactions energy: -289.851 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.420 local terms energy: -118.593951 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -27.698 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -355.804367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.804367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.804367 (E_RNA) where: Base-Base interactions energy: -234.289 where: short stacking energy: -91.948 Base-Backbone interact. energy: -1.530 local terms energy: -119.985474 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -23.070 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -141.200708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.200708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.200708 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -40.742 Base-Backbone interact. energy: -0.262 local terms energy: -90.841574 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -123.361858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.361858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.361858 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -33.024 Base-Backbone interact. energy: -0.851 local terms energy: -80.103166 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -591.977586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977586 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.652 local terms energy: -166.218195 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -582.859464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859464 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.007 local terms energy: -170.390944 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -572.525916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525916 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.006 local terms energy: -162.809857 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.612 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -547.960170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.960170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.960170 (E_RNA) where: Base-Base interactions energy: -393.265 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.371 local terms energy: -154.324435 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.812 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -555.416461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.416461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416461 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -145.624 Base-Backbone interact. energy: 0.433 local terms energy: -164.792539 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -23.189 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -551.176058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.176058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.176058 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.148 local terms energy: -157.190121 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -361.254952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.254952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.254952 (E_RNA) where: Base-Base interactions energy: -235.704 where: short stacking energy: -98.011 Base-Backbone interact. energy: -0.944 local terms energy: -128.394070 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -418.811100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.811100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.811100 (E_RNA) where: Base-Base interactions energy: -306.521 where: short stacking energy: -113.744 Base-Backbone interact. energy: 0.044 local terms energy: -112.333760 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -26.635 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -150.376030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.376030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.376030 (E_RNA) where: Base-Base interactions energy: -58.836 where: short stacking energy: -47.161 Base-Backbone interact. energy: 0.013 local terms energy: -93.276055 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: 0.552 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -152.920137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.920137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.920137 (E_RNA) where: Base-Base interactions energy: -77.616 where: short stacking energy: -45.618 Base-Backbone interact. energy: -0.781 local terms energy: -74.523698 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -2.908 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.189690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.189690 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -170.467 Base-Backbone interact. energy: -1.036 local terms energy: -173.842942 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -52.338 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -589.148869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148869 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.002 local terms energy: -169.710698 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.729 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -572.407239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407239 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.303 local terms energy: -168.354583 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -570.811353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.811353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.811353 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.633 local terms energy: -167.510573 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -544.873239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.873239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873239 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.181 local terms energy: -156.262494 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -549.212653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212653 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.242 local terms energy: -159.259640 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -52.314 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -383.665934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.665934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.665934 (E_RNA) where: Base-Base interactions energy: -258.327 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.625 local terms energy: -124.713205 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -18.501 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -422.746206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.746206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.746206 (E_RNA) where: Base-Base interactions energy: -298.304 where: short stacking energy: -112.599 Base-Backbone interact. energy: 0.066 local terms energy: -124.814575 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -149.356345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.356345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.356345 (E_RNA) where: Base-Base interactions energy: -57.646 where: short stacking energy: -45.053 Base-Backbone interact. energy: -0.448 local terms energy: -91.262533 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -132.759119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.759119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.759119 (E_RNA) where: Base-Base interactions energy: -37.637 where: short stacking energy: -34.781 Base-Backbone interact. energy: -1.229 local terms energy: -93.893093 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -3.690 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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -588.728372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.728372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728372 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.653 local terms energy: -172.945073 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -573.696080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696080 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -159.244 Base-Backbone interact. energy: 0.272 local terms energy: -169.947707 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -27.822 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -558.105809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105809 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.069 local terms energy: -160.879365 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -568.702284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702284 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.001 local terms energy: -164.269741 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -552.034164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.034164 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.285 local terms energy: -157.854675 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -544.074794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074794 (E_RNA) where: Base-Base interactions energy: -400.247 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.252 local terms energy: -143.575728 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -450.873263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.873263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.873263 (E_RNA) where: Base-Base interactions energy: -318.660 where: short stacking energy: -124.555 Base-Backbone interact. energy: -1.090 local terms energy: -131.122858 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -348.027979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.027979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.027979 (E_RNA) where: Base-Base interactions energy: -241.278 where: short stacking energy: -92.625 Base-Backbone interact. energy: -1.743 local terms energy: -105.006480 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -19.790 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -144.358039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.358039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.358039 (E_RNA) where: Base-Base interactions energy: -46.063 where: short stacking energy: -43.942 Base-Backbone interact. energy: -0.470 local terms energy: -99.627645 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -1.511 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: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -142.464998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.464998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.464998 (E_RNA) where: Base-Base interactions energy: -58.313 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.672 local terms energy: -84.760295 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -595.209306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209306 (E_RNA) where: Base-Base interactions energy: -417.700 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.001 local terms energy: -177.507516 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -580.332072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332072 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.003 local terms energy: -169.489479 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -571.827467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827467 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.075 local terms energy: -157.974028 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -25.437 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -550.469481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.469481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469481 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -156.669 Base-Backbone interact. energy: 0.107 local terms energy: -149.507820 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -545.838720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.838720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.838720 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.009 local terms energy: -150.041017 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -18.608 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -553.017400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017400 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -149.361 Base-Backbone interact. energy: 0.011 local terms energy: -143.227745 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.896 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: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -473.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.442836 (E_RNA) where: Base-Base interactions energy: -342.086 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.387 local terms energy: -130.970520 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -347.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.999254 (E_RNA) where: Base-Base interactions energy: -237.485 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.479 local terms energy: -110.558040 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -145.001617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.001617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.001617 (E_RNA) where: Base-Base interactions energy: -57.528 where: short stacking energy: -35.823 Base-Backbone interact. energy: -1.072 local terms energy: -86.401977 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: 7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -135.271565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.271565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.271565 (E_RNA) where: Base-Base interactions energy: -43.923 where: short stacking energy: -42.880 Base-Backbone interact. energy: -0.228 local terms energy: -91.120560 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -588.091420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091420 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.007 local terms energy: -161.912360 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -602.836302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836302 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.049 local terms energy: -180.429734 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -584.275383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275383 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.352 local terms energy: -168.496036 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -53.947 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -567.462154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462154 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.008 local terms energy: -161.116410 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -549.728582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728582 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.015 local terms energy: -148.014575 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -545.279945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.279945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.279945 (E_RNA) where: Base-Base interactions energy: -391.371 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.006 local terms energy: -153.903141 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -455.233699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233699 (E_RNA) where: Base-Base interactions energy: -327.455 where: short stacking energy: -118.882 Base-Backbone interact. energy: 0.431 local terms energy: -128.209805 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -363.817218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.817218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.817218 (E_RNA) where: Base-Base interactions energy: -238.690 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.115 local terms energy: -125.011817 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -130.676093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.676093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.676093 (E_RNA) where: Base-Base interactions energy: -48.041 where: short stacking energy: -31.679 Base-Backbone interact. energy: 3.669 local terms energy: -86.303645 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: 3.384 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -132.174998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.174998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.174998 (E_RNA) where: Base-Base interactions energy: -51.035 where: short stacking energy: -39.595 Base-Backbone interact. energy: 3.000 local terms energy: -84.140359 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: 11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -590.073847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073847 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.003 local terms energy: -162.814377 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -51.613 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -590.956508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956508 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.022 local terms energy: -162.211705 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -576.127341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.127341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.127341 (E_RNA) where: Base-Base interactions energy: -411.997 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.004 local terms energy: -164.126344 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -25.511 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -551.631564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631564 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.042 local terms energy: -154.982963 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -27.094 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -544.182993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.182993 (E_RNA) where: Base-Base interactions energy: -385.363 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.002 local terms energy: -159.176558 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -473.910343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.910343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.910343 (E_RNA) where: Base-Base interactions energy: -332.947 where: short stacking energy: -121.670 Base-Backbone interact. energy: 1.131 local terms energy: -142.094510 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -34.145 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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -519.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.959812 (E_RNA) where: Base-Base interactions energy: -373.454 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.071 local terms energy: -146.434735 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.733 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -349.453480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.453480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.453480 (E_RNA) where: Base-Base interactions energy: -229.984 where: short stacking energy: -97.833 Base-Backbone interact. energy: 1.635 local terms energy: -121.105285 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -141.666568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.666568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.666568 (E_RNA) where: Base-Base interactions energy: -62.968 where: short stacking energy: -48.357 Base-Backbone interact. energy: -1.220 local terms energy: -77.479274 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -222.168851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.168851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.168851 (E_RNA) where: Base-Base interactions energy: -128.989 where: short stacking energy: -60.993 Base-Backbone interact. energy: -2.078 local terms energy: -91.101484 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -589.305484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.305484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305484 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.580 local terms energy: -174.850806 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -583.566273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566273 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.003 local terms energy: -164.424238 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -559.900246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.900246 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.587 local terms energy: -163.937711 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -23.258 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -565.250287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.250287 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.206 local terms energy: -154.764669 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -540.780559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.780559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.780559 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.129 local terms energy: -152.245131 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -457.038833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.038833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.038833 (E_RNA) where: Base-Base interactions energy: -323.266 where: short stacking energy: -116.869 Base-Backbone interact. energy: -1.476 local terms energy: -132.296929 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -33.347 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -532.967249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.967249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.967249 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.774 local terms energy: -153.336694 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -39.922 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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -325.612052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.612052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.612052 (E_RNA) where: Base-Base interactions energy: -200.985 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.288 local terms energy: -124.338616 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -224.968360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.968360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.968360 (E_RNA) where: Base-Base interactions energy: -120.086 where: short stacking energy: -61.152 Base-Backbone interact. energy: -1.627 local terms energy: -103.362016 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -130.564350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.564350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.564350 (E_RNA) where: Base-Base interactions energy: -46.200 where: short stacking energy: -38.320 Base-Backbone interact. energy: -1.244 local terms energy: -83.119654 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -1.717 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -596.460473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.460473 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.009 local terms energy: -169.058576 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -51.832 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -581.496662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.496662 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.139 local terms energy: -168.162139 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -569.784364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784364 (E_RNA) where: Base-Base interactions energy: -401.604 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.204 local terms energy: -168.149390 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -563.965317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.965317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.965317 (E_RNA) where: Base-Base interactions energy: -395.654 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.486 local terms energy: -168.323128 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -563.712092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.712092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712092 (E_RNA) where: Base-Base interactions energy: -395.032 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.075 local terms energy: -168.604787 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.747 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -550.468647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.468647 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.283 local terms energy: -153.978117 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -472.866479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.866479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.866479 (E_RNA) where: Base-Base interactions energy: -341.164 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.932 local terms energy: -130.770671 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -346.537370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.537370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.537370 (E_RNA) where: Base-Base interactions energy: -221.646 where: short stacking energy: -89.625 Base-Backbone interact. energy: -0.053 local terms energy: -124.838534 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -18.109 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -242.535420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.535420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.535420 (E_RNA) where: Base-Base interactions energy: -153.341 where: short stacking energy: -60.976 Base-Backbone interact. energy: -0.498 local terms energy: -88.695859 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -129.044385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.044385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.044385 (E_RNA) where: Base-Base interactions energy: -46.338 where: short stacking energy: -43.395 Base-Backbone interact. energy: 0.183 local terms energy: -82.889918 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: 3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -586.665758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.665758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665758 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.045 local terms energy: -170.441369 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.363 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: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -586.336870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.336870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336870 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.004 local terms energy: -170.899571 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -552.090172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090172 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.024 local terms energy: -163.551523 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -565.269991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269991 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.012 local terms energy: -153.057884 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -557.965583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.965583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.965583 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.166 local terms energy: -164.142873 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -51.692 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -556.013317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.013317 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -157.416 Base-Backbone interact. energy: -1.053 local terms energy: -157.773245 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -465.022422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.022422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.022422 (E_RNA) where: Base-Base interactions energy: -334.154 where: short stacking energy: -117.889 Base-Backbone interact. energy: -1.650 local terms energy: -129.218728 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -348.970195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.970195 (E_RNA) where: Base-Base interactions energy: -228.076 where: short stacking energy: -100.555 Base-Backbone interact. energy: -0.961 local terms energy: -119.932789 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -237.394894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.394894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.394894 (E_RNA) where: Base-Base interactions energy: -146.998 where: short stacking energy: -55.151 Base-Backbone interact. energy: -0.573 local terms energy: -89.823379 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -159.663165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.663165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.663165 (E_RNA) where: Base-Base interactions energy: -78.812 where: short stacking energy: -44.637 Base-Backbone interact. energy: -0.901 local terms energy: -79.949993 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: 2.277 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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -590.191183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191183 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -171.483940 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -582.657189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.657189 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.727 local terms energy: -176.450935 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -564.738711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738711 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.123 local terms energy: -159.747479 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -544.724229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.724229 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.051 local terms energy: -156.117520 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -46.317 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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -551.393861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.393861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393861 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.368 local terms energy: -150.262688 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -545.816465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.816465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.816465 (E_RNA) where: Base-Base interactions energy: -389.104 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.027 local terms energy: -156.685310 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -471.319677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.319677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.319677 (E_RNA) where: Base-Base interactions energy: -343.995 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.072 local terms energy: -127.252749 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -350.343389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.343389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.343389 (E_RNA) where: Base-Base interactions energy: -228.425 where: short stacking energy: -96.851 Base-Backbone interact. energy: 1.042 local terms energy: -122.960965 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -248.235215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.235215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.235215 (E_RNA) where: Base-Base interactions energy: -143.009 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.502 local terms energy: -104.723671 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -129.880433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.880433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.880433 (E_RNA) where: Base-Base interactions energy: -40.913 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.174 local terms energy: -89.085224 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -19.784 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: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -593.913938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.913938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.913938 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.293 local terms energy: -169.913622 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -585.850482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.850482 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.192 local terms energy: -165.613570 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -23.643 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -584.017894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017894 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.157 local terms energy: -163.537675 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -568.547292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547292 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.408 local terms energy: -166.276177 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -24.030 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -562.066527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.066527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.066527 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.240 local terms energy: -160.923005 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -45.689 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: 246 Temperature: 1.150000 Total energy: -552.740746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.740746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740746 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.520 local terms energy: -155.833213 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -466.724994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.724994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724994 (E_RNA) where: Base-Base interactions energy: -342.533 where: short stacking energy: -132.071 Base-Backbone interact. energy: -1.520 local terms energy: -122.672051 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -348.270906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.270906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.270906 (E_RNA) where: Base-Base interactions energy: -236.001 where: short stacking energy: -99.380 Base-Backbone interact. energy: -0.178 local terms energy: -112.379416 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -220.701739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.701739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.701739 (E_RNA) where: Base-Base interactions energy: -119.370 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.759 local terms energy: -100.573362 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -13.081 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -139.197642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.197642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.197642 (E_RNA) where: Base-Base interactions energy: -68.860 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.177 local terms energy: -70.159985 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: 2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -591.583738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583738 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.025 local terms energy: -163.315079 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -584.785957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785957 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.336 local terms energy: -164.677560 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -583.746280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.746280 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.536 local terms energy: -169.262640 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -579.822837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.822837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822837 (E_RNA) where: Base-Base interactions energy: -414.852 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.002 local terms energy: -164.969325 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -554.915889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.915889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.915889 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.205 local terms energy: -157.583912 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -547.436055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.436055 (E_RNA) where: Base-Base interactions energy: -390.192 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.324 local terms energy: -157.046865 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.079 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: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -482.712840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.712840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.712840 (E_RNA) where: Base-Base interactions energy: -341.411 where: short stacking energy: -131.920 Base-Backbone interact. energy: 0.163 local terms energy: -141.465464 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -243.489100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.489100 (E_RNA) where: Base-Base interactions energy: -135.438 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.428 local terms energy: -108.052048 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -367.764487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.764487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.764487 (E_RNA) where: Base-Base interactions energy: -228.124 where: short stacking energy: -98.997 Base-Backbone interact. energy: -0.624 local terms energy: -139.016192 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -153.350051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.350051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.350051 (E_RNA) where: Base-Base interactions energy: -72.014 where: short stacking energy: -45.883 Base-Backbone interact. energy: -1.085 local terms energy: -81.977135 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -595.328009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328009 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.001 local terms energy: -170.269081 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -578.916647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916647 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.038 local terms energy: -165.362943 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -579.478505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478505 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.001 local terms energy: -159.398708 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -52.565 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: 248 Temperature: 1.050000 Total energy: -545.437425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.437425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437425 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.009 local terms energy: -147.752550 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.194 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -539.715559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.715559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.715559 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.028 local terms energy: -157.183433 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -550.942038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942038 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.004 local terms energy: -148.624729 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -21.865 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -471.600513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.600513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.600513 (E_RNA) where: Base-Base interactions energy: -334.793 where: short stacking energy: -126.493 Base-Backbone interact. energy: -0.668 local terms energy: -136.139791 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -204.668741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.668741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.668741 (E_RNA) where: Base-Base interactions energy: -124.779 where: short stacking energy: -64.402 Base-Backbone interact. energy: 1.042 local terms energy: -80.932286 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -348.914966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.914966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.914966 (E_RNA) where: Base-Base interactions energy: -227.713 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.530 local terms energy: -120.672200 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -135.882929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.882929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.882929 (E_RNA) where: Base-Base interactions energy: -41.546 where: short stacking energy: -37.257 Base-Backbone interact. energy: -0.446 local terms energy: -93.890553 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -598.088938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088938 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.003 local terms energy: -179.878105 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -588.418254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418254 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.315 local terms energy: -169.470097 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -585.887862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887862 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.157 local terms energy: -170.510817 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.806 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -551.255650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255650 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.099 local terms energy: -165.009385 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -25.520 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: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -548.565857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565857 (E_RNA) where: Base-Base interactions energy: -393.993 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.045 local terms energy: -154.528138 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -531.498597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.498597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498597 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.304 local terms energy: -154.720426 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -478.906102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.906102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.906102 (E_RNA) where: Base-Base interactions energy: -347.642 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.216 local terms energy: -132.109698 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -335.588368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.588368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.588368 (E_RNA) where: Base-Base interactions energy: -226.781 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.178 local terms energy: -108.630215 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -13.243 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -154.525289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.525289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.525289 (E_RNA) where: Base-Base interactions energy: -81.266 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.181 local terms energy: -73.077858 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: 9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -128.337479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.337479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.337479 (E_RNA) where: Base-Base interactions energy: -53.276 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.471 local terms energy: -74.802104 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -584.742418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.742418 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -169.687827 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -581.920766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.920766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920766 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.390 local terms energy: -166.781559 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.025 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -569.084942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.084942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084942 (E_RNA) where: Base-Base interactions energy: -413.530 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.007 local terms energy: -155.548113 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -556.173594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173594 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.005 local terms energy: -157.349914 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -46.055 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -555.616749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.616749 (E_RNA) where: Base-Base interactions energy: -394.976 where: short stacking energy: -153.197 Base-Backbone interact. energy: 0.813 local terms energy: -161.453563 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -543.048849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.048849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.048849 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.241 local terms energy: -151.184374 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -494.382987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.382987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382987 (E_RNA) where: Base-Base interactions energy: -361.737 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.500 local terms energy: -132.287185 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.830 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: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -361.459524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.459524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.459524 (E_RNA) where: Base-Base interactions energy: -237.658 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.181 local terms energy: -123.620544 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -143.595088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.595088 (E_RNA) where: Base-Base interactions energy: -52.360 where: short stacking energy: -30.187 Base-Backbone interact. energy: -0.439 local terms energy: -90.795806 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -138.612972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.612972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.612972 (E_RNA) where: Base-Base interactions energy: -53.562 where: short stacking energy: -43.805 Base-Backbone interact. energy: -0.881 local terms energy: -84.170648 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -16.645 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -587.569974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569974 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.008 local terms energy: -170.636244 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -572.090231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090231 (E_RNA) where: Base-Base interactions energy: -402.595 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.327 local terms energy: -169.168447 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.232 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -573.182844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.182844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182844 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.003 local terms energy: -158.092462 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -562.995935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995935 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.122 local terms energy: -148.634159 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -550.360711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.360711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.360711 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.093 local terms energy: -163.795497 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -530.553700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.553700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.553700 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -145.501 Base-Backbone interact. energy: -0.242 local terms energy: -152.418881 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.251 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -486.421351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.421351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.421351 (E_RNA) where: Base-Base interactions energy: -349.373 where: short stacking energy: -137.109 Base-Backbone interact. energy: -1.090 local terms energy: -135.958604 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -35.998 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -341.084245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.084245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.084245 (E_RNA) where: Base-Base interactions energy: -215.382 where: short stacking energy: -93.711 Base-Backbone interact. energy: -0.897 local terms energy: -124.805596 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -137.389112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.389112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.389112 (E_RNA) where: Base-Base interactions energy: -41.521 where: short stacking energy: -35.945 Base-Backbone interact. energy: -0.724 local terms energy: -95.143593 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -174.556660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.556660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.556660 (E_RNA) where: Base-Base interactions energy: -87.869 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.837 local terms energy: -86.125401 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -591.430304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430304 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.053 local terms energy: -169.548760 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -582.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646011 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.003 local terms energy: -165.140558 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -564.558063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.558063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.558063 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -159.143 Base-Backbone interact. energy: 1.930 local terms energy: -156.732106 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -572.809452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.809452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809452 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.019 local terms energy: -162.907866 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -558.206308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206308 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.124 local terms energy: -165.026048 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -551.320305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.320305 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.082 local terms energy: -152.610890 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -482.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.173487 (E_RNA) where: Base-Base interactions energy: -346.779 where: short stacking energy: -133.333 Base-Backbone interact. energy: 0.696 local terms energy: -136.103201 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -380.731299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.731299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731299 (E_RNA) where: Base-Base interactions energy: -254.764 where: short stacking energy: -107.340 Base-Backbone interact. energy: -1.305 local terms energy: -124.661589 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -145.278008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.278008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.278008 (E_RNA) where: Base-Base interactions energy: -55.607 where: short stacking energy: -53.368 Base-Backbone interact. energy: 3.842 local terms energy: -93.536495 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -130.874426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.874426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.874426 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -26.248 Base-Backbone interact. energy: 0.002 local terms energy: -91.661825 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: 2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.290562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290562 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.001 local terms energy: -168.491866 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -580.345272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.345272 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.001 local terms energy: -166.783484 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.983 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -580.713631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.713631 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.002 local terms energy: -157.102628 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -52.428 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -564.902302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.902302 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.084 local terms energy: -169.143355 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -554.246129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.246129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.246129 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.001 local terms energy: -155.455275 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -551.512106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512106 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.508 local terms energy: -154.637873 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -50.434 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -508.306559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.306559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.306559 (E_RNA) where: Base-Base interactions energy: -364.692 where: short stacking energy: -139.838 Base-Backbone interact. energy: 2.911 local terms energy: -146.525209 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -41.112 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -350.191514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.191514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.191514 (E_RNA) where: Base-Base interactions energy: -226.428 where: short stacking energy: -93.038 Base-Backbone interact. energy: -0.454 local terms energy: -123.916025 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -137.611798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.611798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.611798 (E_RNA) where: Base-Base interactions energy: -47.502 where: short stacking energy: -40.909 Base-Backbone interact. energy: -1.804 local terms energy: -88.304984 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -138.576795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.576795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.576795 (E_RNA) where: Base-Base interactions energy: -47.971 where: short stacking energy: -36.615 Base-Backbone interact. energy: 0.256 local terms energy: -91.057829 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: 0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -593.838581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.838581 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.011 local terms energy: -170.608935 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -52.441 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -586.075627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075627 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.001 local terms energy: -170.182416 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -574.937810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.937810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937810 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.003 local terms energy: -157.456410 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -548.677738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.677738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677738 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.001 local terms energy: -156.914178 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -552.769418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.769418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.769418 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.196 local terms energy: -145.347879 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.418 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: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -542.287809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.287809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287809 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.012 local terms energy: -151.740329 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.710 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -469.739011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.739011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.739011 (E_RNA) where: Base-Base interactions energy: -330.477 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.198 local terms energy: -139.063214 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -355.348483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.348483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.348483 (E_RNA) where: Base-Base interactions energy: -230.901 where: short stacking energy: -83.014 Base-Backbone interact. energy: -0.270 local terms energy: -124.177435 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -154.593419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.593419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.593419 (E_RNA) where: Base-Base interactions energy: -68.825 where: short stacking energy: -44.835 Base-Backbone interact. energy: -1.409 local terms energy: -84.359637 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: 5.633 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -142.399852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.399852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.399852 (E_RNA) where: Base-Base interactions energy: -56.162 where: short stacking energy: -50.769 Base-Backbone interact. energy: 0.209 local terms energy: -86.447039 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -587.403995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403995 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.007 local terms energy: -168.370792 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -24.132 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: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -580.503323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503323 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.007 local terms energy: -159.096572 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.540 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: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -576.740619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.740619 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.000 local terms energy: -172.848697 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -566.943890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943890 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.239 local terms energy: -158.176666 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -539.413901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.413901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.413901 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -155.044 Base-Backbone interact. energy: 2.086 local terms energy: -152.042264 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -532.288505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.288505 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.054 local terms energy: -161.635693 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -482.861961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.861961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.861961 (E_RNA) where: Base-Base interactions energy: -341.222 where: short stacking energy: -132.148 Base-Backbone interact. energy: -2.076 local terms energy: -139.623747 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -356.162712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.162712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.162712 (E_RNA) where: Base-Base interactions energy: -257.477 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.379 local terms energy: -98.306649 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -17.368 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: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -145.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.240420 (E_RNA) where: Base-Base interactions energy: -50.306 where: short stacking energy: -36.014 Base-Backbone interact. energy: 0.108 local terms energy: -95.042429 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: 2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -139.982086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.982086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.982086 (E_RNA) where: Base-Base interactions energy: -39.146 where: short stacking energy: -36.288 Base-Backbone interact. energy: -0.168 local terms energy: -100.668560 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -585.389457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.389457 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.148 local terms energy: -165.650227 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.060 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -578.910830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910830 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.044 local terms energy: -160.363315 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -577.874032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.874032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.874032 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.032 local terms energy: -176.418619 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -559.656354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656354 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.000 local terms energy: -161.477814 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -550.242394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242394 (E_RNA) where: Base-Base interactions energy: -391.576 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.004 local terms energy: -158.661456 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.701 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -551.455271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.455271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455271 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.012 local terms energy: -152.461806 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -468.296975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.296975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.296975 (E_RNA) where: Base-Base interactions energy: -334.078 where: short stacking energy: -130.205 Base-Backbone interact. energy: 1.250 local terms energy: -135.922025 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -376.155052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.155052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.155052 (E_RNA) where: Base-Base interactions energy: -252.393 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.403 local terms energy: -123.359526 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -26.477 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -165.865675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.865675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.865675 (E_RNA) where: Base-Base interactions energy: -63.703 where: short stacking energy: -46.968 Base-Backbone interact. energy: -0.019 local terms energy: -102.143844 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -2.240 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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -132.872693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.872693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.872693 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.770 local terms energy: -69.514385 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: 4.435 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -591.196905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.196905 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.050 local terms energy: -165.793042 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -573.515042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515042 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.018 local terms energy: -172.948088 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -564.557347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557347 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.502 local terms energy: -161.101074 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.891 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -574.061267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.061267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061267 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.036124 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.337 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: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -551.882898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.882898 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.042 local terms energy: -157.913989 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -557.992904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.992904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.992904 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.001 local terms energy: -156.215153 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -485.499012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.499012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.499012 (E_RNA) where: Base-Base interactions energy: -357.398 where: short stacking energy: -128.643 Base-Backbone interact. energy: -1.578 local terms energy: -126.522491 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -369.901797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.901797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.901797 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.444 local terms energy: -118.030175 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -151.705632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.705632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.705632 (E_RNA) where: Base-Base interactions energy: -74.244 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.632 local terms energy: -76.830012 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -130.354379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.354379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.354379 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -39.474 Base-Backbone interact. energy: -0.717 local terms energy: -81.617885 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: 2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -584.907648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907648 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -172.514344 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -580.098456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098456 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.077 local terms energy: -170.482856 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -27.333 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: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -584.197329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197329 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.014 local terms energy: -168.278347 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -558.579958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579958 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.003 local terms energy: -155.812238 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -560.527692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.527692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.527692 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.249 local terms energy: -156.128507 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -536.248163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.248163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.248163 (E_RNA) where: Base-Base interactions energy: -378.138 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.235 local terms energy: -158.651315 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -461.604385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.604385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.604385 (E_RNA) where: Base-Base interactions energy: -342.860 where: short stacking energy: -122.186 Base-Backbone interact. energy: -1.677 local terms energy: -117.067345 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -363.594529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.594529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.594529 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -105.179 Base-Backbone interact. energy: -0.172 local terms energy: -112.942320 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -139.358915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.358915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.358915 (E_RNA) where: Base-Base interactions energy: -52.415 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.517 local terms energy: -86.427173 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -137.663219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.663219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.663219 (E_RNA) where: Base-Base interactions energy: -47.237 where: short stacking energy: -41.223 Base-Backbone interact. energy: -1.360 local terms energy: -89.066159 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -3.210 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: 259 Temperature: 0.900000 Total energy: -592.830983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830983 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.005 local terms energy: -169.553263 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -52.863 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -574.120521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.120521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.120521 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.007 local terms energy: -159.578412 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -570.198109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.198109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.198109 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.005 local terms energy: -158.335643 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -572.770348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770348 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.019 local terms energy: -161.150788 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -51.312 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -552.227221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.227221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227221 (E_RNA) where: Base-Base interactions energy: -395.613 where: short stacking energy: -145.711 Base-Backbone interact. energy: -0.006 local terms energy: -156.607598 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -547.303061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.303061 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.133 local terms energy: -160.615948 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -479.147694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.147694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.147694 (E_RNA) where: Base-Base interactions energy: -346.028 where: short stacking energy: -126.460 Base-Backbone interact. energy: 3.747 local terms energy: -136.866551 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -361.742689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.742689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.742689 (E_RNA) where: Base-Base interactions energy: -234.740 where: short stacking energy: -100.133 Base-Backbone interact. energy: -0.443 local terms energy: -126.559176 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -140.705396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.705396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.705396 (E_RNA) where: Base-Base interactions energy: -69.340 where: short stacking energy: -44.961 Base-Backbone interact. energy: 2.328 local terms energy: -73.896226 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -138.927535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.927535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.927535 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -36.620 Base-Backbone interact. energy: -0.371 local terms energy: -78.962577 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -581.830394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.830394 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.909 local terms energy: -163.061611 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -588.320902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320902 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.014 local terms energy: -166.146146 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.874 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: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -585.396792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396792 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -154.678 Base-Backbone interact. energy: 0.440 local terms energy: -177.486608 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -568.275197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.275197 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.001 local terms energy: -156.387097 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -549.490511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490511 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.005 local terms energy: -156.587132 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -554.608701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608701 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.015 local terms energy: -158.354550 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -51.649 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -481.708990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.708990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.708990 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -130.417 Base-Backbone interact. energy: 2.159 local terms energy: -132.085569 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -35.582 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -350.972028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.972028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.972028 (E_RNA) where: Base-Base interactions energy: -236.216 where: short stacking energy: -95.049 Base-Backbone interact. energy: 1.246 local terms energy: -116.001484 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -20.772 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -142.012305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.012305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.012305 (E_RNA) where: Base-Base interactions energy: -54.463 where: short stacking energy: -50.514 Base-Backbone interact. energy: -0.297 local terms energy: -87.363090 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -136.708509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.708509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.708509 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -38.208 Base-Backbone interact. energy: -0.342 local terms energy: -79.891735 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: 1.484 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -596.089346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089346 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.005 local terms energy: -171.894186 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -590.838062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.838062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838062 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.340 local terms energy: -170.123549 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.586 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -567.217998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217998 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.216 local terms energy: -164.428768 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -52.913 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -539.344618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.344618 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -150.409 Base-Backbone interact. energy: 1.820 local terms energy: -153.213687 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -550.590281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590281 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.179 local terms energy: -159.708418 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -45.893 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -554.510420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.510420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510420 (E_RNA) where: Base-Base interactions energy: -386.080 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.005 local terms energy: -169.647370 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -455.206869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.206869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.206869 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.383 local terms energy: -134.346208 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -348.688784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.688784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.688784 (E_RNA) where: Base-Base interactions energy: -220.299 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.389 local terms energy: -128.000365 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -148.560249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.560249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.560249 (E_RNA) where: Base-Base interactions energy: -62.309 where: short stacking energy: -40.208 Base-Backbone interact. energy: 0.140 local terms energy: -86.391329 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: 2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -131.221163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.221163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.221163 (E_RNA) where: Base-Base interactions energy: -52.643 where: short stacking energy: -33.382 Base-Backbone interact. energy: -0.818 local terms energy: -77.760896 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: 3.847 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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -586.183608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183608 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.043 local terms energy: -164.406771 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -585.886305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.886305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886305 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.041 local terms energy: -157.701278 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -562.410848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.410848 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.366 local terms energy: -158.496846 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -535.888572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.888572 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.825 local terms energy: -143.770506 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.546449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.546449 (E_RNA) where: Base-Base interactions energy: -414.831 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.000 local terms energy: -166.715668 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.729 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -547.892358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.892358 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.600 local terms energy: -154.449494 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -486.316156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.316156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.316156 (E_RNA) where: Base-Base interactions energy: -355.373 where: short stacking energy: -135.538 Base-Backbone interact. energy: -1.587 local terms energy: -129.356680 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -35.386 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -341.134530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.134530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.134530 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -102.452 Base-Backbone interact. energy: -0.467 local terms energy: -111.647430 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -135.662480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.662480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.662480 (E_RNA) where: Base-Base interactions energy: -43.158 where: short stacking energy: -40.235 Base-Backbone interact. energy: -1.349 local terms energy: -91.155149 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -132.023627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.023627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.023627 (E_RNA) where: Base-Base interactions energy: -46.344 where: short stacking energy: -36.935 Base-Backbone interact. energy: -0.338 local terms energy: -85.341988 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: 6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -600.984412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984412 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -166.408 Base-Backbone interact. energy: 0.772 local terms energy: -174.916102 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -576.285849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285849 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.006 local terms energy: -166.210402 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -558.451127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.451127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.451127 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.002 local terms energy: -165.079802 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -552.788606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.788606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.788606 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -154.210 Base-Backbone interact. energy: 0.656 local terms energy: -149.144393 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -22.579 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: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -557.723728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.723728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723728 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.363 local terms energy: -151.495698 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -543.951882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951882 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.618 local terms energy: -148.113105 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.828 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -452.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.047644 (E_RNA) where: Base-Base interactions energy: -325.791 where: short stacking energy: -113.150 Base-Backbone interact. energy: -1.362 local terms energy: -124.895328 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -350.258070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.258070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.258070 (E_RNA) where: Base-Base interactions energy: -230.599 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.754 local terms energy: -118.905814 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -153.658786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.658786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.658786 (E_RNA) where: Base-Base interactions energy: -63.201 where: short stacking energy: -42.978 Base-Backbone interact. energy: -0.613 local terms energy: -89.845390 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -133.319394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.319394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.319394 (E_RNA) where: Base-Base interactions energy: -48.104 where: short stacking energy: -37.369 Base-Backbone interact. energy: 2.272 local terms energy: -87.487241 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -596.104867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.104867 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.098 local terms energy: -174.210525 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -594.558403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.558403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558403 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.003 local terms energy: -167.487846 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -569.925998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925998 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.530 local terms energy: -157.449690 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -566.074770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.074770 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.001 local terms energy: -164.941196 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -554.964106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964106 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.580 local terms energy: -162.520631 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -554.447831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.447831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447831 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.699 local terms energy: -146.994204 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -452.773212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.773212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.773212 (E_RNA) where: Base-Base interactions energy: -321.653 where: short stacking energy: -121.443 Base-Backbone interact. energy: 4.104 local terms energy: -135.224727 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -343.578408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.578408 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -98.486 Base-Backbone interact. energy: 0.811 local terms energy: -111.850032 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -143.331264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.331264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.331264 (E_RNA) where: Base-Base interactions energy: -58.073 where: short stacking energy: -31.521 Base-Backbone interact. energy: -0.581 local terms energy: -84.677463 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -133.376434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.376434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.376434 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -37.937 Base-Backbone interact. energy: -1.374 local terms energy: -89.566129 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -598.698689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.698689 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.000 local terms energy: -167.880601 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -578.389416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.389416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389416 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.645 local terms energy: -160.170914 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -566.966473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.966473 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.013 local terms energy: -159.167454 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -568.436473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.436473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436473 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.003 local terms energy: -157.231200 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -19.771 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: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -555.329324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329324 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.370 local terms energy: -150.696399 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -554.124648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.124648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124648 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.122 local terms energy: -154.701995 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -457.319753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.319753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.319753 (E_RNA) where: Base-Base interactions energy: -324.070 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.541 local terms energy: -132.839511 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -345.715813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.715813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.715813 (E_RNA) where: Base-Base interactions energy: -222.740 where: short stacking energy: -96.033 Base-Backbone interact. energy: 0.214 local terms energy: -123.189886 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -25.416 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -142.544176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.544176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544176 (E_RNA) where: Base-Base interactions energy: -46.527 where: short stacking energy: -45.590 Base-Backbone interact. energy: 0.390 local terms energy: -96.406868 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -130.910601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.910601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.910601 (E_RNA) where: Base-Base interactions energy: -55.755 where: short stacking energy: -39.640 Base-Backbone interact. energy: 0.076 local terms energy: -75.231117 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -601.763261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763261 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.001 local terms energy: -173.324836 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.267617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267617 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.116 local terms energy: -172.871776 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -566.969350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969350 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.012 local terms energy: -157.364430 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.490 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -559.264126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.264126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264126 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.152 local terms energy: -153.213384 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.086 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: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -554.235222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.235222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.235222 (E_RNA) where: Base-Base interactions energy: -391.951 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.002 local terms energy: -162.282615 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -25.974 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -536.360241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.360241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360241 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.168 local terms energy: -140.292604 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -469.664451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.664451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.664451 (E_RNA) where: Base-Base interactions energy: -339.492 where: short stacking energy: -127.053 Base-Backbone interact. energy: -0.627 local terms energy: -129.545353 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.290 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -366.582592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.582592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.582592 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -103.513 Base-Backbone interact. energy: -1.387 local terms energy: -119.568918 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -159.536340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.536340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.536340 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -54.423 Base-Backbone interact. energy: -0.448 local terms energy: -89.133266 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -138.328761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.328761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.328761 (E_RNA) where: Base-Base interactions energy: -57.693 where: short stacking energy: -37.676 Base-Backbone interact. energy: -0.603 local terms energy: -80.032798 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -599.154536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154536 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.007 local terms energy: -179.933341 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -581.985778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985778 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.045 local terms energy: -163.625399 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -576.678197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.678197 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.010 local terms energy: -175.263817 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.894 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: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -561.828221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.828221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.828221 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.029 local terms energy: -160.658209 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -550.492807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.492807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492807 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.094 local terms energy: -159.812859 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -482.742094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.742094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742094 (E_RNA) where: Base-Base interactions energy: -335.804 where: short stacking energy: -132.082 Base-Backbone interact. energy: -1.063 local terms energy: -145.875474 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -521.992441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.992441 (E_RNA) where: Base-Base interactions energy: -373.377 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.010 local terms energy: -148.605639 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -347.460746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.460746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.460746 (E_RNA) where: Base-Base interactions energy: -229.110 where: short stacking energy: -89.782 Base-Backbone interact. energy: -0.212 local terms energy: -118.138702 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -21.487 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -150.482827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.482827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.482827 (E_RNA) where: Base-Base interactions energy: -54.720 where: short stacking energy: -44.688 Base-Backbone interact. energy: 3.455 local terms energy: -99.217890 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -139.754814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.754814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.754814 (E_RNA) where: Base-Base interactions energy: -60.336 where: short stacking energy: -35.998 Base-Backbone interact. energy: -0.842 local terms energy: -78.576298 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: 2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -587.894758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894758 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.206 local terms energy: -171.033654 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -580.009801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.009801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009801 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.003 local terms energy: -164.119787 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -53.349 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -582.964975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.964975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964975 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.002 local terms energy: -167.258051 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.305 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: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -572.364131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364131 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.575 local terms energy: -164.333537 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.003 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -551.773081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773081 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.006 local terms energy: -158.710969 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -486.289679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.289679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.289679 (E_RNA) where: Base-Base interactions energy: -333.433 where: short stacking energy: -125.890 Base-Backbone interact. energy: -0.248 local terms energy: -152.608635 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -38.671 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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -536.019742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.019742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019742 (E_RNA) where: Base-Base interactions energy: -376.043 where: short stacking energy: -153.931 Base-Backbone interact. energy: 1.570 local terms energy: -161.547225 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -354.291925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.291925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.291925 (E_RNA) where: Base-Base interactions energy: -241.141 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.329 local terms energy: -112.821734 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -188.560807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.560807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.560807 (E_RNA) where: Base-Base interactions energy: -90.402 where: short stacking energy: -55.846 Base-Backbone interact. energy: -1.473 local terms energy: -96.686434 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -142.470366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.470366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.470366 (E_RNA) where: Base-Base interactions energy: -60.242 where: short stacking energy: -55.621 Base-Backbone interact. energy: 0.079 local terms energy: -82.306680 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -598.157886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157886 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.015 local terms energy: -181.302684 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -581.510908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510908 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.001 local terms energy: -165.773495 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -573.215907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215907 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.295 local terms energy: -167.205418 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -564.619901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619901 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.007 local terms energy: -160.398924 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -555.254525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254525 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -157.776 Base-Backbone interact. energy: 0.367 local terms energy: -163.678082 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.509 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: 269 Temperature: 1.150000 Total energy: -524.898603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.898603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898603 (E_RNA) where: Base-Base interactions energy: -371.303 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.511 local terms energy: -153.084594 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -487.350490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.350490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.350490 (E_RNA) where: Base-Base interactions energy: -348.854 where: short stacking energy: -133.579 Base-Backbone interact. energy: -0.667 local terms energy: -137.830042 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -372.873761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.873761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.873761 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -106.555 Base-Backbone interact. energy: 3.126 local terms energy: -133.297670 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -142.794007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.794007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.794007 (E_RNA) where: Base-Base interactions energy: -50.941 where: short stacking energy: -36.583 Base-Backbone interact. energy: -1.540 local terms energy: -90.312839 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -141.272124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.272124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.272124 (E_RNA) where: Base-Base interactions energy: -43.993 where: short stacking energy: -41.217 Base-Backbone interact. energy: -1.336 local terms energy: -97.529072 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -599.830996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.830996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830996 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.283 local terms energy: -172.551640 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -583.398548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398548 (E_RNA) where: Base-Base interactions energy: -424.900 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.001 local terms energy: -159.768192 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -582.618536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.618536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618536 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.124 local terms energy: -158.502649 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -568.238273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238273 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.004 local terms energy: -159.030174 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -551.416292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.416292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.416292 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.266 local terms energy: -160.759656 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -26.571 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -539.974843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.974843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974843 (E_RNA) where: Base-Base interactions energy: -399.858 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.021 local terms energy: -140.096126 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -16.649 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: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -445.438561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.438561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.438561 (E_RNA) where: Base-Base interactions energy: -327.279 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.808 local terms energy: -118.911891 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -402.970509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.970509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.970509 (E_RNA) where: Base-Base interactions energy: -273.360 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.114 local terms energy: -129.496207 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -140.868928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.868928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.868928 (E_RNA) where: Base-Base interactions energy: -52.111 where: short stacking energy: -47.398 Base-Backbone interact. energy: 0.025 local terms energy: -88.783075 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -145.159799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.159799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.159799 (E_RNA) where: Base-Base interactions energy: -57.409 where: short stacking energy: -52.134 Base-Backbone interact. energy: -0.246 local terms energy: -87.505290 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.126396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.126396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.126396 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.002 local terms energy: -185.186693 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -52.593 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: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -580.377652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.377652 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.002 local terms energy: -162.476483 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -582.423160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.423160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423160 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.001 local terms energy: -170.117208 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -28.770 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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -566.886362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.886362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886362 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.730 local terms energy: -162.765102 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.559 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -559.838213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.838213 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.280 local terms energy: -155.188162 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -528.960294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.960294 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.003 local terms energy: -153.251025 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -47.599 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -459.809938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809938 (E_RNA) where: Base-Base interactions energy: -329.058 where: short stacking energy: -120.569 Base-Backbone interact. energy: 0.158 local terms energy: -130.909664 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -396.049935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.049935 (E_RNA) where: Base-Base interactions energy: -269.713 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.848 local terms energy: -125.489195 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -141.541345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.541345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.541345 (E_RNA) where: Base-Base interactions energy: -49.664 where: short stacking energy: -43.047 Base-Backbone interact. energy: -1.141 local terms energy: -90.736727 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -136.084035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.084035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.084035 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -54.378 Base-Backbone interact. energy: 0.355 local terms energy: -77.245058 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -583.937041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937041 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.584 local terms energy: -167.420578 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -53.234 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: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -578.716522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716522 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.007 local terms energy: -159.301476 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -574.220626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220626 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.008 local terms energy: -153.861761 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -47.755 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: 272 Temperature: 1.050000 Total energy: -572.794185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.794185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794185 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.001 local terms energy: -152.443899 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -22.311 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -562.714670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.714670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714670 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.045 local terms energy: -150.323718 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.722 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -538.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091031 (E_RNA) where: Base-Base interactions energy: -398.423 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.009 local terms energy: -139.659108 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -469.933708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.933708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.933708 (E_RNA) where: Base-Base interactions energy: -338.339 where: short stacking energy: -133.195 Base-Backbone interact. energy: 2.031 local terms energy: -133.626320 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -394.782498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.782498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.782498 (E_RNA) where: Base-Base interactions energy: -275.372 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.388 local terms energy: -119.022920 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -132.784450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.784450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.784450 (E_RNA) where: Base-Base interactions energy: -42.544 where: short stacking energy: -42.484 Base-Backbone interact. energy: -0.621 local terms energy: -89.619180 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: 1.486 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -133.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.775604 (E_RNA) where: Base-Base interactions energy: -41.227 where: short stacking energy: -34.281 Base-Backbone interact. energy: -1.950 local terms energy: -90.598176 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -19.152 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -588.816846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816846 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.455 local terms energy: -179.169602 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.661 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -577.194755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.194755 (E_RNA) where: Base-Base interactions energy: -410.243 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.701 local terms energy: -166.251242 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.500 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -576.289766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289766 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.002 local terms energy: -167.816445 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.221 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -551.092282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092282 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.110 local terms energy: -169.399090 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -553.484544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.484544 (E_RNA) where: Base-Base interactions energy: -399.710 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.268 local terms energy: -153.506892 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -541.703375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703375 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.103 local terms energy: -142.228753 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -18.039 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -475.120549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.120549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.120549 (E_RNA) where: Base-Base interactions energy: -338.932 where: short stacking energy: -132.665 Base-Backbone interact. energy: 1.261 local terms energy: -137.449936 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -368.395891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.395891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395891 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -108.210 Base-Backbone interact. energy: -1.464 local terms energy: -116.235959 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -143.403750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.403750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.403750 (E_RNA) where: Base-Base interactions energy: -62.834 where: short stacking energy: -54.762 Base-Backbone interact. energy: -0.474 local terms energy: -80.095095 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -128.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.243973 (E_RNA) where: Base-Base interactions energy: -45.148 where: short stacking energy: -30.889 Base-Backbone interact. energy: 0.515 local terms energy: -83.610706 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: 4.540 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -592.384092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384092 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.413 local terms energy: -168.674855 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -570.490421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490421 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.282 local terms energy: -165.864873 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -574.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743165 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.002 local terms energy: -162.707200 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -562.946267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.946267 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.002 local terms energy: -159.190305 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -549.929859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929859 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.457 local terms energy: -148.050450 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -551.225693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.225693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.225693 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.006 local terms energy: -156.830576 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.234 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -459.510373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.510373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.510373 (E_RNA) where: Base-Base interactions energy: -327.113 where: short stacking energy: -118.047 Base-Backbone interact. energy: 2.107 local terms energy: -134.503780 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -371.844304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.844304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.844304 (E_RNA) where: Base-Base interactions energy: -251.469 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.786 local terms energy: -119.589478 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -141.337812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.337812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.337812 (E_RNA) where: Base-Base interactions energy: -48.916 where: short stacking energy: -42.297 Base-Backbone interact. energy: 0.979 local terms energy: -93.400730 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -130.823456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.823456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.823456 (E_RNA) where: Base-Base interactions energy: -35.668 where: short stacking energy: -33.927 Base-Backbone interact. energy: -0.250 local terms energy: -94.905882 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -1.470 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -586.424256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424256 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.002 local terms energy: -165.045221 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -577.386919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386919 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.001 local terms energy: -163.771286 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -27.605 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: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -560.440224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440224 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -149.158 Base-Backbone interact. energy: 0.258 local terms energy: -155.987978 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -570.164569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164569 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.016 local terms energy: -165.909336 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.987 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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -546.479044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479044 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.020 local terms energy: -163.617567 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -539.588175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.588175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.588175 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.743 local terms energy: -149.938740 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -463.898892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.898892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.898892 (E_RNA) where: Base-Base interactions energy: -324.518 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.191 local terms energy: -139.189923 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -360.120831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.120831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.120831 (E_RNA) where: Base-Base interactions energy: -242.631 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.471 local terms energy: -117.302851 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -136.596252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.596252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.596252 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -34.978 Base-Backbone interact. energy: 0.101 local terms energy: -94.912143 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -121.549005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.549005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.549005 (E_RNA) where: Base-Base interactions energy: -33.195 where: short stacking energy: -30.440 Base-Backbone interact. energy: -0.363 local terms energy: -88.901954 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: 3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -597.403259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403259 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.006 local terms energy: -171.991431 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -53.001 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -587.897283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897283 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.035 local terms energy: -176.869253 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -27.914 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: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -573.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.606172 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.015 local terms energy: -157.871517 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.301 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -555.073290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073290 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.002 local terms energy: -157.636349 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -553.951071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951071 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.400 local terms energy: -163.385091 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -534.062814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.062814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.062814 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -159.715 Base-Backbone interact. energy: 0.573 local terms energy: -147.411944 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -452.236151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.236151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.236151 (E_RNA) where: Base-Base interactions energy: -322.395 where: short stacking energy: -127.799 Base-Backbone interact. energy: -1.061 local terms energy: -128.780149 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -364.732720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.732720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.732720 (E_RNA) where: Base-Base interactions energy: -243.838 where: short stacking energy: -109.766 Base-Backbone interact. energy: -1.106 local terms energy: -119.789420 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -131.598504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.598504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.598504 (E_RNA) where: Base-Base interactions energy: -38.417 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.109 local terms energy: -93.072094 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: 1.528 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: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -133.707469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.707469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.707469 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.345 local terms energy: -94.717399 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: 5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -594.300474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.300474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300474 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.001 local terms energy: -169.345851 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -51.563 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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -576.382520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.382520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.382520 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.003 local terms energy: -159.476574 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -589.796733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796733 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.030 local terms energy: -172.666092 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -558.800881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.800881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800881 (E_RNA) where: Base-Base interactions energy: -397.560 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.073 local terms energy: -161.168404 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -556.416627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416627 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.012 local terms energy: -159.384548 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -486.643443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.643443 (E_RNA) where: Base-Base interactions energy: -353.859 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.663 local terms energy: -132.120927 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -522.948627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.948627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948627 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.029 local terms energy: -153.838763 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -338.958899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.958899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.958899 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -92.882 Base-Backbone interact. energy: 0.088 local terms energy: -112.631621 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -135.805328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.805328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.805328 (E_RNA) where: Base-Base interactions energy: -37.637 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.524 local terms energy: -97.644117 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: 4.266 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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -132.295545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.295545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.295545 (E_RNA) where: Base-Base interactions energy: -46.672 where: short stacking energy: -44.006 Base-Backbone interact. energy: -0.476 local terms energy: -85.148060 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -580.274698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.274698 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.004 local terms energy: -169.361842 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -580.084846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.084846 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.002 local terms energy: -171.627945 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -565.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147020 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.005 local terms energy: -161.031110 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -571.156024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156024 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.211 local terms energy: -165.072154 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -21.333 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -521.448860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.448860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.448860 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -150.426 Base-Backbone interact. energy: -0.004 local terms energy: -149.997116 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.522 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -492.118615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.118615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.118615 (E_RNA) where: Base-Base interactions energy: -346.611 where: short stacking energy: -126.519 Base-Backbone interact. energy: -0.150 local terms energy: -145.357695 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -515.018710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.018710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.018710 (E_RNA) where: Base-Base interactions energy: -380.849 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.002 local terms energy: -135.650357 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -348.610216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.610216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.610216 (E_RNA) where: Base-Base interactions energy: -223.453 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.241 local terms energy: -124.915489 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -148.545389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.545389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.545389 (E_RNA) where: Base-Base interactions energy: -57.571 where: short stacking energy: -40.044 Base-Backbone interact. energy: 0.581 local terms energy: -91.556023 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -11.455 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: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -122.715449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.715449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.715449 (E_RNA) where: Base-Base interactions energy: -35.732 where: short stacking energy: -31.739 Base-Backbone interact. energy: -0.490 local terms energy: -86.492670 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: 4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -589.235194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235194 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.118 local terms energy: -167.588866 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -573.690951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690951 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.007 local terms energy: -171.884601 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.261 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -576.549368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.549368 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.157 local terms energy: -167.956830 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -553.960510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.960510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960510 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.531 local terms energy: -157.341691 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -25.485 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: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -550.304983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304983 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.282 local terms energy: -151.984631 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -525.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.334835 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.042 local terms energy: -146.762019 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -458.749326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.749326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.749326 (E_RNA) where: Base-Base interactions energy: -324.674 where: short stacking energy: -118.982 Base-Backbone interact. energy: 2.216 local terms energy: -136.291609 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -34.893 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: 279 Temperature: 1.250000 Total energy: -350.643178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.643178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.643178 (E_RNA) where: Base-Base interactions energy: -236.830 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.047 local terms energy: -113.766014 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -139.226839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.226839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.226839 (E_RNA) where: Base-Base interactions energy: -69.936 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.689 local terms energy: -68.601394 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: 6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -128.701255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.701255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.701255 (E_RNA) where: Base-Base interactions energy: -48.730 where: short stacking energy: -44.674 Base-Backbone interact. energy: -0.581 local terms energy: -79.389697 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -589.856211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856211 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.003 local terms energy: -171.688617 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -583.484590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484590 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.280 local terms energy: -158.180283 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -566.146327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146327 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.004 local terms energy: -165.523987 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -26.173 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -545.683209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.683209 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.267 local terms energy: -161.813344 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.420 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -541.639292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639292 (E_RNA) where: Base-Base interactions energy: -382.431 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.004 local terms energy: -163.548536 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -526.815521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.815521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.815521 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -142.292 Base-Backbone interact. energy: 0.069 local terms energy: -162.508314 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -20.588 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: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -457.389898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.389898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.389898 (E_RNA) where: Base-Base interactions energy: -327.861 where: short stacking energy: -127.744 Base-Backbone interact. energy: 1.812 local terms energy: -131.340381 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -30.998 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -333.890265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.890265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.890265 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.220 local terms energy: -108.064337 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -14.077 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: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -134.050507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.050507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.050507 (E_RNA) where: Base-Base interactions energy: -44.166 where: short stacking energy: -36.540 Base-Backbone interact. energy: 3.175 local terms energy: -93.948343 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -133.884721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.884721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.884721 (E_RNA) where: Base-Base interactions energy: -40.110 where: short stacking energy: -33.887 Base-Backbone interact. energy: -0.265 local terms energy: -93.509310 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -0.598 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -589.570227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.570227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570227 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.279 local terms energy: -176.542251 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -572.768908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768908 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.027 local terms energy: -150.838134 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.781 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -573.263201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263201 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.377 local terms energy: -171.527698 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -571.304524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304524 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.414 local terms energy: -153.155113 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -540.410697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.410697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.410697 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.023 local terms energy: -158.946720 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -549.695713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.695713 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.025 local terms energy: -150.252502 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -450.960397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.960397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.960397 (E_RNA) where: Base-Base interactions energy: -320.474 where: short stacking energy: -119.104 Base-Backbone interact. energy: 1.254 local terms energy: -131.740199 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -320.878761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.878761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.878761 (E_RNA) where: Base-Base interactions energy: -218.217 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.570 local terms energy: -102.091942 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -133.122876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.122876 (E_RNA) where: Base-Base interactions energy: -48.410 where: short stacking energy: -38.026 Base-Backbone interact. energy: -1.059 local terms energy: -83.653801 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: 0.472 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -129.100444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.100444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.100444 (E_RNA) where: Base-Base interactions energy: -36.989 where: short stacking energy: -36.835 Base-Backbone interact. energy: 2.627 local terms energy: -94.922569 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: 1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -592.958546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.958546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958546 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.016 local terms energy: -168.024793 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -581.430623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.430623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430623 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.256 local terms energy: -168.029411 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.723 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: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -557.200579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200579 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.002 local terms energy: -155.498928 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -560.651234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651234 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.001 local terms energy: -156.692634 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -18.262 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -544.850571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.850571 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.021 local terms energy: -150.863522 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -533.438761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.438761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.438761 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.003 local terms energy: -155.527012 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -473.620455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.620455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.620455 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -120.784 Base-Backbone interact. energy: 0.101 local terms energy: -129.486756 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -348.232747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.232747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.232747 (E_RNA) where: Base-Base interactions energy: -227.388 where: short stacking energy: -97.877 Base-Backbone interact. energy: 0.523 local terms energy: -121.367066 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -146.895978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.895978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.895978 (E_RNA) where: Base-Base interactions energy: -55.601 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.548 local terms energy: -90.747463 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: 1.571 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: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -140.876438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.876438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.876438 (E_RNA) where: Base-Base interactions energy: -52.715 where: short stacking energy: -36.254 Base-Backbone interact. energy: -0.232 local terms energy: -87.928861 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -593.403384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403384 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.281 local terms energy: -173.586636 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -575.624088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624088 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.001 local terms energy: -158.011104 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -569.540933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540933 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.002 local terms energy: -157.879781 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -571.673310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673310 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.010 local terms energy: -163.082608 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -549.619952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.619952 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.032 local terms energy: -149.544838 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -26.449 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -548.326103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.326103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.326103 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.011 local terms energy: -155.771020 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -453.044399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.044399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.044399 (E_RNA) where: Base-Base interactions energy: -313.802 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.023 local terms energy: -139.219518 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -342.612485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.612485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.612485 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -94.766 Base-Backbone interact. energy: 1.321 local terms energy: -121.812761 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -153.520871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.520871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.520871 (E_RNA) where: Base-Base interactions energy: -59.826 where: short stacking energy: -30.570 Base-Backbone interact. energy: 1.488 local terms energy: -95.182826 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: 6.775 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: 283 Temperature: 1.350000 Total energy: -138.633184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.633184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.633184 (E_RNA) where: Base-Base interactions energy: -51.987 where: short stacking energy: -37.241 Base-Backbone interact. energy: -0.271 local terms energy: -86.748876 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -584.232393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.232393 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.003 local terms energy: -163.072067 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -579.748231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748231 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.002 local terms energy: -165.498522 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -53.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -574.951676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951676 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.283 local terms energy: -162.702294 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -559.014969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014969 (E_RNA) where: Base-Base interactions energy: -397.018 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.175 local terms energy: -163.250667 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -545.057138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057138 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.659 local terms energy: -147.325957 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.768 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -548.071340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.071340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.071340 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -150.117 Base-Backbone interact. energy: 1.519 local terms energy: -154.992700 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.997 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -476.842690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.842690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.842690 (E_RNA) where: Base-Base interactions energy: -339.000 where: short stacking energy: -132.014 Base-Backbone interact. energy: 0.040 local terms energy: -137.882953 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -360.627528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.627528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.627528 (E_RNA) where: Base-Base interactions energy: -236.655 where: short stacking energy: -90.711 Base-Backbone interact. energy: 0.139 local terms energy: -124.112382 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -25.154 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -137.429564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.429564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.429564 (E_RNA) where: Base-Base interactions energy: -49.295 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.280 local terms energy: -87.854431 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -4.480 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -142.641354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.641354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.641354 (E_RNA) where: Base-Base interactions energy: -45.883 where: short stacking energy: -42.679 Base-Backbone interact. energy: -0.716 local terms energy: -96.588671 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -591.328253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328253 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.001 local terms energy: -172.583080 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.806 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -572.583617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583617 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.000 local terms energy: -154.544429 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.351 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -574.867364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.867364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867364 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.350 local terms energy: -159.666073 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.346 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -555.102524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102524 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.006 local terms energy: -168.585284 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.112 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: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -561.763780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763780 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.031 local terms energy: -157.533550 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -550.358638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.358638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358638 (E_RNA) where: Base-Base interactions energy: -397.036 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.025 local terms energy: -153.297327 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.062 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: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -476.134847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.134847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.134847 (E_RNA) where: Base-Base interactions energy: -348.580 where: short stacking energy: -129.399 Base-Backbone interact. energy: -0.163 local terms energy: -127.392146 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -36.489 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -330.537574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.537574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.537574 (E_RNA) where: Base-Base interactions energy: -227.003 where: short stacking energy: -99.608 Base-Backbone interact. energy: 1.570 local terms energy: -105.104518 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -145.639194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.639194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.639194 (E_RNA) where: Base-Base interactions energy: -62.118 where: short stacking energy: -39.054 Base-Backbone interact. energy: 0.539 local terms energy: -84.060058 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -9.396 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -146.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.454512 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -50.198 Base-Backbone interact. energy: -0.539 local terms energy: -85.835470 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -577.868939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868939 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.244 local terms energy: -164.624369 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -582.594484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594484 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.168 local terms energy: -171.184100 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -569.793896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793896 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.723 local terms energy: -166.788264 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.387 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: 2.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -558.039599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039599 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.219 local terms energy: -159.950526 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.805 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -545.524827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.524827 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.160 local terms energy: -156.061192 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -43.633 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: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -541.461054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461054 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.069 local terms energy: -146.740467 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.026 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -465.592463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.592463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.592463 (E_RNA) where: Base-Base interactions energy: -342.225 where: short stacking energy: -135.033 Base-Backbone interact. energy: 2.055 local terms energy: -125.422485 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -333.599462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.599462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.599462 (E_RNA) where: Base-Base interactions energy: -211.540 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.387 local terms energy: -121.673002 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -182.006555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.006555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.006555 (E_RNA) where: Base-Base interactions energy: -88.174 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.496 local terms energy: -93.336288 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -6.295 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: 286 Temperature: 1.350000 Total energy: -139.234840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.234840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.234840 (E_RNA) where: Base-Base interactions energy: -54.471 where: short stacking energy: -47.819 Base-Backbone interact. energy: -0.324 local terms energy: -84.440060 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -15.940 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -579.785327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785327 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -162.837859 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -571.582509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582509 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.009 local terms energy: -158.025675 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.882 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: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -570.708693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708693 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -159.421 Base-Backbone interact. energy: 0.761 local terms energy: -164.738770 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -566.406873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406873 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.002 local terms energy: -160.089889 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -543.547843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.547843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547843 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.293 local terms energy: -159.677028 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.602 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -543.159495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.159495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159495 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.046 local terms energy: -143.583857 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.157 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: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -484.592310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.592310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.592310 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.296 local terms energy: -129.015602 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -335.605246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.605246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.605246 (E_RNA) where: Base-Base interactions energy: -223.259 where: short stacking energy: -101.327 Base-Backbone interact. energy: -0.336 local terms energy: -112.010161 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -170.977015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.977015 (E_RNA) where: Base-Base interactions energy: -80.315 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.698 local terms energy: -89.964740 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: 5.044 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -138.343407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.343407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.343407 (E_RNA) where: Base-Base interactions energy: -44.644 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.196 local terms energy: -93.503494 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -1.296 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: 288 Temperature: 0.900000 Total energy: -582.013427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013427 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.021 local terms energy: -170.563389 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -577.270397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.270397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.270397 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.006 local terms energy: -171.080008 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -569.128436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.128436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128436 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.248 local terms energy: -164.007219 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -569.063028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063028 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.000 local terms energy: -162.036267 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -554.604301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.604301 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.001 local terms energy: -140.944550 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -526.748823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.748823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.748823 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.007 local terms energy: -146.861026 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -489.892520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.892520 (E_RNA) where: Base-Base interactions energy: -352.135 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.195 local terms energy: -137.563012 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -37.858 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -351.772375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.772375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.772375 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.623 local terms energy: -121.586566 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -148.150350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.150350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.150350 (E_RNA) where: Base-Base interactions energy: -53.945 where: short stacking energy: -50.935 Base-Backbone interact. energy: 1.880 local terms energy: -97.582209 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -129.734989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.734989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.734989 (E_RNA) where: Base-Base interactions energy: -42.469 where: short stacking energy: -38.983 Base-Backbone interact. energy: 0.014 local terms energy: -87.700380 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: 0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -588.923174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923174 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.062 local terms energy: -174.431789 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -53.016 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -584.315392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315392 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -164.822 Base-Backbone interact. energy: 0.364 local terms energy: -166.385913 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -580.009425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.009425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009425 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.000 local terms energy: -176.609910 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -569.351297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.351297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351297 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.000 local terms energy: -157.223246 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -558.482174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482174 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.004 local terms energy: -153.263914 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -548.027155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.027155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.027155 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.004 local terms energy: -156.553560 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -482.574874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.574874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.574874 (E_RNA) where: Base-Base interactions energy: -350.556 where: short stacking energy: -132.375 Base-Backbone interact. energy: 1.399 local terms energy: -133.418434 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -351.584380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.584380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.584380 (E_RNA) where: Base-Base interactions energy: -234.084 where: short stacking energy: -99.272 Base-Backbone interact. energy: -0.361 local terms energy: -117.139088 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -150.929170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.929170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.929170 (E_RNA) where: Base-Base interactions energy: -51.060 where: short stacking energy: -47.830 Base-Backbone interact. energy: -0.424 local terms energy: -99.445462 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -14.543 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -133.215803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.215803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.215803 (E_RNA) where: Base-Base interactions energy: -42.858 where: short stacking energy: -43.381 Base-Backbone interact. energy: 0.426 local terms energy: -90.784194 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -591.664031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664031 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.002 local terms energy: -173.506591 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.382 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -570.584778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584778 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -154.604 Base-Backbone interact. energy: -0.187 local terms energy: -162.876279 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -565.145875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145875 (E_RNA) where: Base-Base interactions energy: -399.618 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.292 local terms energy: -165.235904 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -571.476404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.476404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476404 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.007 local terms energy: -161.798991 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -556.109740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.109740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109740 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.043 local terms energy: -143.631496 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -550.014980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.014980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.014980 (E_RNA) where: Base-Base interactions energy: -392.935 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.053 local terms energy: -157.790981 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -453.585890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.585890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.585890 (E_RNA) where: Base-Base interactions energy: -328.026 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.300 local terms energy: -125.422632 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -361.765736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.765736 (E_RNA) where: Base-Base interactions energy: -238.498 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.185 local terms energy: -123.082209 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -20.514 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -147.401643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.401643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.401643 (E_RNA) where: Base-Base interactions energy: -53.927 where: short stacking energy: -47.149 Base-Backbone interact. energy: -0.319 local terms energy: -93.155882 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -137.680647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.680647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.680647 (E_RNA) where: Base-Base interactions energy: -62.523 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.029 local terms energy: -75.128174 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: 1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -591.540211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540211 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.123 local terms energy: -172.366620 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -581.280401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.280401 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.009 local terms energy: -167.114224 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -553.932340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932340 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.115 local terms energy: -158.032358 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.236 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: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -568.544791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.544791 (E_RNA) where: Base-Base interactions energy: -402.951 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.579 local terms energy: -165.015244 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -560.180113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.180113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180113 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.280 local terms energy: -159.943892 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -555.647021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.647021 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.054 local terms energy: -150.723270 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -473.080659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.080659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080659 (E_RNA) where: Base-Base interactions energy: -342.934 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.595 local terms energy: -129.552383 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -340.164127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.164127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.164127 (E_RNA) where: Base-Base interactions energy: -231.952 where: short stacking energy: -95.104 Base-Backbone interact. energy: -1.279 local terms energy: -106.933124 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -144.069202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.069202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.069202 (E_RNA) where: Base-Base interactions energy: -74.879 where: short stacking energy: -57.081 Base-Backbone interact. energy: 1.172 local terms energy: -70.362891 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -137.487880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.487880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.487880 (E_RNA) where: Base-Base interactions energy: -68.978 where: short stacking energy: -45.658 Base-Backbone interact. energy: -0.507 local terms energy: -68.002984 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -589.205651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.205651 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.001 local terms energy: -158.030043 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -573.369198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.369198 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.001 local terms energy: -163.248519 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.140 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -570.654167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.654167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654167 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.012 local terms energy: -169.296431 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -553.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.846792 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.413 local terms energy: -145.467255 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.445 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -552.865953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865953 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.454 local terms energy: -144.886759 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -545.658254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.658254 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.319 local terms energy: -154.510523 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -450.485791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.485791 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -122.046 Base-Backbone interact. energy: 1.082 local terms energy: -127.920307 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -346.967049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.967049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.967049 (E_RNA) where: Base-Base interactions energy: -226.377 where: short stacking energy: -104.855 Base-Backbone interact. energy: 2.398 local terms energy: -122.988720 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -160.423926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.423926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.423926 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -62.484 Base-Backbone interact. energy: 0.267 local terms energy: -89.898640 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -128.533291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.533291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.533291 (E_RNA) where: Base-Base interactions energy: -47.362 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.533 local terms energy: -80.638504 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: 5.630 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -593.502814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502814 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.157 local terms energy: -172.022527 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -582.941349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941349 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.589 local terms energy: -165.686778 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -564.308886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308886 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.004 local terms energy: -151.093316 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.904 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -564.759175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.759175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.759175 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.253 local terms energy: -145.456176 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -48.285 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -537.136600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136600 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.069 local terms energy: -156.140094 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -550.382176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.382176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.382176 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.748 local terms energy: -153.102227 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -45.521 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: 293 Temperature: 1.200000 Total energy: -444.866271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866271 (E_RNA) where: Base-Base interactions energy: -313.345 where: short stacking energy: -111.707 Base-Backbone interact. energy: 2.839 local terms energy: -134.360549 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -338.829808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.829808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.829808 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -93.646 Base-Backbone interact. energy: -0.337 local terms energy: -117.172102 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -147.520769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.520769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.520769 (E_RNA) where: Base-Base interactions energy: -50.648 where: short stacking energy: -49.158 Base-Backbone interact. energy: -0.318 local terms energy: -96.654446 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: 2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -126.595962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.595962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.595962 (E_RNA) where: Base-Base interactions energy: -44.404 where: short stacking energy: -37.590 Base-Backbone interact. energy: -1.643 local terms energy: -80.548555 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: 7.315 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: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -585.309013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.309013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309013 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.003 local terms energy: -167.755829 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.525 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -579.219395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219395 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.008 local terms energy: -165.674084 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -585.741378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.741378 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.007 local terms energy: -165.604854 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -564.338492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338492 (E_RNA) where: Base-Base interactions energy: -408.899 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.243 local terms energy: -155.196652 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.621 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -555.760836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.760836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.760836 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.012 local terms energy: -163.292427 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -528.882994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.882994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.882994 (E_RNA) where: Base-Base interactions energy: -378.711 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.050 local terms energy: -150.588296 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -432.414526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.414526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.414526 (E_RNA) where: Base-Base interactions energy: -299.667 where: short stacking energy: -114.706 Base-Backbone interact. energy: 0.868 local terms energy: -133.641401 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -327.949441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.949441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.949441 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -97.712 Base-Backbone interact. energy: 0.186 local terms energy: -105.930212 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -141.800411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.800411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.800411 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.549 local terms energy: -93.824398 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -140.301142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.301142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.301142 (E_RNA) where: Base-Base interactions energy: -56.468 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.393 local terms energy: -83.439960 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -1.531 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -588.712847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.712847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712847 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.016 local terms energy: -171.648228 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -571.073404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073404 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.002 local terms energy: -157.720487 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -48.785 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: 295 Temperature: 1.000000 Total energy: -573.577194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577194 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.004 local terms energy: -170.098221 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -556.427897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.427897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427897 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.011 local terms energy: -148.814686 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.600 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: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -559.667999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667999 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.007 local terms energy: -148.702346 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -540.533250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.533250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.533250 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.123 local terms energy: -149.374829 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -47.265 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -440.864449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.864449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.864449 (E_RNA) where: Base-Base interactions energy: -303.614 where: short stacking energy: -117.246 Base-Backbone interact. energy: -1.052 local terms energy: -136.198295 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -334.003825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.003825 (E_RNA) where: Base-Base interactions energy: -229.587 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.387 local terms energy: -104.029453 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -138.225570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.225570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.225570 (E_RNA) where: Base-Base interactions energy: -54.871 where: short stacking energy: -51.085 Base-Backbone interact. energy: -0.573 local terms energy: -82.782323 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -3.445 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -137.006302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.006302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.006302 (E_RNA) where: Base-Base interactions energy: -56.602 where: short stacking energy: -54.211 Base-Backbone interact. energy: -0.189 local terms energy: -80.214765 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -591.259242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259242 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.123 local terms energy: -168.884169 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -585.253824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253824 (E_RNA) where: Base-Base interactions energy: -415.030 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.632 local terms energy: -169.591203 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -573.604910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.604910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604910 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -154.428 Base-Backbone interact. energy: 2.218 local terms energy: -166.267723 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -564.291307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291307 (E_RNA) where: Base-Base interactions energy: -411.160 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.002 local terms energy: -153.129320 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -547.142424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142424 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.338 local terms energy: -155.100516 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -531.389451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.389451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.389451 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.005 local terms energy: -152.548556 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.490 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -440.976739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.976739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.976739 (E_RNA) where: Base-Base interactions energy: -302.187 where: short stacking energy: -110.682 Base-Backbone interact. energy: 1.384 local terms energy: -140.173810 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -31.388 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -371.511532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.511532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.511532 (E_RNA) where: Base-Base interactions energy: -250.943 where: short stacking energy: -106.119 Base-Backbone interact. energy: -0.096 local terms energy: -120.472918 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -143.480162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.480162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.480162 (E_RNA) where: Base-Base interactions energy: -60.054 where: short stacking energy: -35.523 Base-Backbone interact. energy: -0.831 local terms energy: -82.596109 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: 0.332 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -133.430310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.430310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.430310 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.109 local terms energy: -69.883311 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -593.530451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.530451 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.157 local terms energy: -171.757413 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -53.234 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -581.159864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.159864 (E_RNA) where: Base-Base interactions energy: -414.741 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.165 local terms energy: -166.254050 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -566.102387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.102387 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -153.543 Base-Backbone interact. energy: 1.883 local terms energy: -163.208269 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.846 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -555.381281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381281 (E_RNA) where: Base-Base interactions energy: -403.561 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.000 local terms energy: -151.819743 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -546.084757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.084757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084757 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.232 local terms energy: -158.985279 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.614 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -548.088843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.088843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.088843 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.620 local terms energy: -154.104330 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -441.832456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832456 (E_RNA) where: Base-Base interactions energy: -317.870 where: short stacking energy: -123.052 Base-Backbone interact. energy: 5.638 local terms energy: -129.600767 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -32.110 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -350.013415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.013415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.013415 (E_RNA) where: Base-Base interactions energy: -218.448 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.761 local terms energy: -130.803814 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -157.330814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.330814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.330814 (E_RNA) where: Base-Base interactions energy: -57.607 where: short stacking energy: -37.487 Base-Backbone interact. energy: 0.289 local terms energy: -100.020826 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -11.307 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: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -156.541410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.541410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.541410 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -51.873 Base-Backbone interact. energy: -0.334 local terms energy: -88.600803 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -589.606604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606604 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.002 local terms energy: -162.595182 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -585.751048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.751048 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.006 local terms energy: -170.274375 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -52.039 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -570.512167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.512167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512167 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.014 local terms energy: -165.002735 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -559.002290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002290 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.453 local terms energy: -151.818951 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -560.900192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.900192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900192 (E_RNA) where: Base-Base interactions energy: -404.504 where: short stacking energy: -153.818 Base-Backbone interact. energy: 1.365 local terms energy: -157.760900 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -547.936190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.936190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936190 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.749 local terms energy: -158.292873 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.511 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -456.472612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.472612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.472612 (E_RNA) where: Base-Base interactions energy: -314.211 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.713 local terms energy: -141.548310 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -373.392638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.392638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.392638 (E_RNA) where: Base-Base interactions energy: -251.648 where: short stacking energy: -103.808 Base-Backbone interact. energy: 0.860 local terms energy: -122.604485 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -146.934957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.934957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.934957 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -44.751 Base-Backbone interact. energy: -0.938 local terms energy: -97.114880 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -9.370 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -133.748736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.748736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.748736 (E_RNA) where: Base-Base interactions energy: -43.391 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.549 local terms energy: -90.066206 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: 7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -588.096693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096693 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.152 local terms energy: -174.325041 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -579.614747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.614747 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -161.622 Base-Backbone interact. energy: 0.781 local terms energy: -165.298203 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.189 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: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -570.651902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651902 (E_RNA) where: Base-Base interactions energy: -404.086 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.106 local terms energy: -166.460318 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.666 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: 299 Temperature: 1.050000 Total energy: -549.895069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.895069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.895069 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.161 local terms energy: -158.978160 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.767 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -543.631363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631363 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.302 local terms energy: -163.356298 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -532.126992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.126992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.126992 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.647 local terms energy: -139.670474 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -50.568 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: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -443.598264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.598264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.598264 (E_RNA) where: Base-Base interactions energy: -313.122 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.883 local terms energy: -129.592918 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -26.286 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: 299 Temperature: 1.250000 Total energy: -375.955416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.955416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955416 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.340 local terms energy: -118.515446 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -22.253 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -156.093502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.093502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.093502 (E_RNA) where: Base-Base interactions energy: -57.311 where: short stacking energy: -44.295 Base-Backbone interact. energy: -0.642 local terms energy: -98.140288 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -6.176 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -146.910243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.910243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.910243 (E_RNA) where: Base-Base interactions energy: -57.194 where: short stacking energy: -44.740 Base-Backbone interact. energy: 0.149 local terms energy: -89.865294 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -1.336 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: 300 Temperature: 0.900000 Total energy: -590.161415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.161415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161415 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.003 local terms energy: -173.702411 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -588.256722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.256722 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.240 local terms energy: -161.437107 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -577.786122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786122 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.001 local terms energy: -163.273976 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -545.344967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.344967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344967 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.341 local terms energy: -155.513397 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.991 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -557.415691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415691 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.368 local terms energy: -144.662499 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -22.832 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -529.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.053743 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.146 local terms energy: -147.408066 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -422.856480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.856480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.856480 (E_RNA) where: Base-Base interactions energy: -297.112 where: short stacking energy: -119.075 Base-Backbone interact. energy: -1.154 local terms energy: -124.590439 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -379.910455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.910455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.910455 (E_RNA) where: Base-Base interactions energy: -256.170 where: short stacking energy: -104.933 Base-Backbone interact. energy: -0.688 local terms energy: -123.052515 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -153.609226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.609226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.609226 (E_RNA) where: Base-Base interactions energy: -54.698 where: short stacking energy: -37.504 Base-Backbone interact. energy: -0.291 local terms energy: -98.905679 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -136.110854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.110854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.110854 (E_RNA) where: Base-Base interactions energy: -52.433 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.327 local terms energy: -83.351124 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -586.134155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.134155 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.002 local terms energy: -172.359336 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -595.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.229450 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.413 local terms energy: -166.710945 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -570.627312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627312 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.055 local terms energy: -166.313687 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -569.231273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231273 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.003 local terms energy: -161.437001 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -534.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.613524 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.217 local terms energy: -154.181685 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -540.810743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.810743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.810743 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.047 local terms energy: -146.505312 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -417.137564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.137564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.137564 (E_RNA) where: Base-Base interactions energy: -284.748 where: short stacking energy: -115.942 Base-Backbone interact. energy: 2.922 local terms energy: -135.311772 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -392.637444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.637444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.637444 (E_RNA) where: Base-Base interactions energy: -267.658 where: short stacking energy: -103.321 Base-Backbone interact. energy: -0.204 local terms energy: -124.775791 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -129.629647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.629647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.629647 (E_RNA) where: Base-Base interactions energy: -54.870 where: short stacking energy: -41.964 Base-Backbone interact. energy: 2.361 local terms energy: -77.120957 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: 10.198 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -132.283260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.283260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.283260 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -30.456 Base-Backbone interact. energy: 1.315 local terms energy: -92.844481 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -594.319096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319096 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.047 local terms energy: -171.932421 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -569.899283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899283 (E_RNA) where: Base-Base interactions energy: -398.181 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.010 local terms energy: -171.708139 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -567.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.566651 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.011 local terms energy: -164.673257 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -568.962993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962993 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.002 local terms energy: -157.810138 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -560.720132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.720132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.720132 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.145 local terms energy: -154.963801 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -19.034 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -543.365784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.365784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365784 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.013 local terms energy: -154.281754 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -434.939250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.939250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.939250 (E_RNA) where: Base-Base interactions energy: -300.989 where: short stacking energy: -117.085 Base-Backbone interact. energy: -1.575 local terms energy: -132.374772 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -353.608062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.608062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.608062 (E_RNA) where: Base-Base interactions energy: -242.171 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.958 local terms energy: -110.479047 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -148.134680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.134680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.134680 (E_RNA) where: Base-Base interactions energy: -61.808 where: short stacking energy: -32.672 Base-Backbone interact. energy: -0.422 local terms energy: -88.104222 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -0.304 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -131.482651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.482651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.482651 (E_RNA) where: Base-Base interactions energy: -53.989 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.505 local terms energy: -77.113521 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: 3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -600.184191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.184191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184191 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.000 local terms energy: -168.736083 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.115021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115021 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.075 local terms energy: -172.237853 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -29.190 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: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -569.895551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.895551 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.030 local terms energy: -164.060281 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -568.293331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.293331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293331 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.001 local terms energy: -162.685098 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -559.007858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.007858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007858 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.009 local terms energy: -158.939402 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -25.479 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: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -535.635852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.635852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.635852 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.009 local terms energy: -147.170048 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -437.322130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.322130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.322130 (E_RNA) where: Base-Base interactions energy: -319.463 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.511 local terms energy: -118.133790 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -372.694577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.694577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.694577 (E_RNA) where: Base-Base interactions energy: -252.205 where: short stacking energy: -103.670 Base-Backbone interact. energy: 0.073 local terms energy: -120.562468 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -26.934 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: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -138.718025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.718025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.718025 (E_RNA) where: Base-Base interactions energy: -54.279 where: short stacking energy: -40.511 Base-Backbone interact. energy: 2.476 local terms energy: -86.915690 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: 4.296 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -128.230378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.230378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.230378 (E_RNA) where: Base-Base interactions energy: -45.976 where: short stacking energy: -33.909 Base-Backbone interact. energy: -0.909 local terms energy: -81.345697 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -590.042317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042317 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.158 local terms energy: -175.138209 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -579.203659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.203659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.203659 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.125 local terms energy: -173.206782 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -565.793249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.793249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793249 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.015 local terms energy: -170.649429 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -22.836 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -568.892744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892744 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.042 local terms energy: -158.011569 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -24.541 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: 304 Temperature: 1.100000 Total energy: -553.579892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.579892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.579892 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.106 local terms energy: -160.080303 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.355 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -525.624080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624080 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.369 local terms energy: -142.696110 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.090 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -441.959862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.959862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959862 (E_RNA) where: Base-Base interactions energy: -305.790 where: short stacking energy: -122.237 Base-Backbone interact. energy: -1.513 local terms energy: -134.657383 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -370.512921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.512921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.512921 (E_RNA) where: Base-Base interactions energy: -240.566 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.405 local terms energy: -129.541607 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -25.822 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: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -147.259633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.259633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.259633 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -37.425 Base-Backbone interact. energy: -1.553 local terms energy: -98.282436 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -146.970115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.970115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.970115 (E_RNA) where: Base-Base interactions energy: -61.308 where: short stacking energy: -36.413 Base-Backbone interact. energy: -1.217 local terms energy: -84.444787 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: 9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -580.623555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623555 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.069 local terms energy: -167.684464 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -573.229733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229733 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.005 local terms energy: -164.919332 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -581.198011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.198011 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.415 local terms energy: -168.260587 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -552.705256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.705256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.705256 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.001 local terms energy: -165.047357 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.811 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -561.970439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.970439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.970439 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.069 local terms energy: -162.085308 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -548.544335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.544335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544335 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.005 local terms energy: -151.636050 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.783 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -448.142028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.142028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.142028 (E_RNA) where: Base-Base interactions energy: -324.358 where: short stacking energy: -122.374 Base-Backbone interact. energy: 0.146 local terms energy: -123.929474 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -388.267472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.267472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.267472 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -111.328 Base-Backbone interact. energy: -0.587 local terms energy: -121.866244 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -135.210433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.210433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.210433 (E_RNA) where: Base-Base interactions energy: -46.364 where: short stacking energy: -43.627 Base-Backbone interact. energy: 3.604 local terms energy: -92.450184 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -141.599252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.599252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.599252 (E_RNA) where: Base-Base interactions energy: -49.524 where: short stacking energy: -42.133 Base-Backbone interact. energy: -0.158 local terms energy: -93.719812 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -592.349255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.349255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349255 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.000 local terms energy: -167.410265 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -581.490472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490472 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.002 local terms energy: -168.673043 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -570.222754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222754 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.125 local terms energy: -170.642792 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -561.605054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.605054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605054 (E_RNA) where: Base-Base interactions energy: -390.785 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.005 local terms energy: -170.815823 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.361 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -558.469963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.469963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.469963 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.008 local terms energy: -164.368055 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -537.450482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.450482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.450482 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.045 local terms energy: -152.206154 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -423.737996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.737996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.737996 (E_RNA) where: Base-Base interactions energy: -299.346 where: short stacking energy: -121.867 Base-Backbone interact. energy: -2.130 local terms energy: -122.261693 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -408.857577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.857577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.857577 (E_RNA) where: Base-Base interactions energy: -272.288 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.432 local terms energy: -136.137559 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -151.092248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.092248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.092248 (E_RNA) where: Base-Base interactions energy: -45.028 where: short stacking energy: -37.091 Base-Backbone interact. energy: -0.874 local terms energy: -105.190902 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: 4.930 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -170.728583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.728583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.728583 (E_RNA) where: Base-Base interactions energy: -77.325 where: short stacking energy: -48.952 Base-Backbone interact. energy: -1.114 local terms energy: -93.461881 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -595.180058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180058 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.289 local terms energy: -178.175124 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -588.665252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.665252 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.000 local terms energy: -168.768439 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -569.535147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535147 (E_RNA) where: Base-Base interactions energy: -406.567 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.007 local terms energy: -162.961149 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -556.959159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.959159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.959159 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.002 local terms energy: -153.570248 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.668 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: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -542.363609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363609 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.051 local terms energy: -146.712291 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -19.701 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -546.086037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.086037 (E_RNA) where: Base-Base interactions energy: -381.984 where: short stacking energy: -142.916 Base-Backbone interact. energy: 0.157 local terms energy: -164.258840 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -27.218 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: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -412.815194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.815194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.815194 (E_RNA) where: Base-Base interactions energy: -284.101 where: short stacking energy: -114.403 Base-Backbone interact. energy: 1.891 local terms energy: -131.378036 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -383.854495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.854495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.854495 (E_RNA) where: Base-Base interactions energy: -266.652 where: short stacking energy: -102.493 Base-Backbone interact. energy: -0.128 local terms energy: -117.074630 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -154.991806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.991806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.991806 (E_RNA) where: Base-Base interactions energy: -59.764 where: short stacking energy: -53.656 Base-Backbone interact. energy: -1.295 local terms energy: -93.933575 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -147.049429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.049429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.049429 (E_RNA) where: Base-Base interactions energy: -52.428 where: short stacking energy: -53.405 Base-Backbone interact. energy: -0.366 local terms energy: -94.684276 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -592.029427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029427 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.001 local terms energy: -175.158892 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -574.198664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.198664 (E_RNA) where: Base-Base interactions energy: -414.546 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.003 local terms energy: -159.649305 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -577.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.106668 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.002 local terms energy: -171.536178 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -576.828403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828403 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.591 local terms energy: -173.841532 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -537.386963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.386963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.386963 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.007 local terms energy: -149.811858 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -535.241230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241230 (E_RNA) where: Base-Base interactions energy: -393.432 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.413 local terms energy: -141.395549 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -423.195762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.195762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.195762 (E_RNA) where: Base-Base interactions energy: -297.767 where: short stacking energy: -123.644 Base-Backbone interact. energy: -0.276 local terms energy: -125.152450 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -29.307 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: 308 Temperature: 1.250000 Total energy: -369.458594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.458594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.458594 (E_RNA) where: Base-Base interactions energy: -265.175 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.923 local terms energy: -103.361120 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -136.728970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.728970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.728970 (E_RNA) where: Base-Base interactions energy: -39.947 where: short stacking energy: -34.441 Base-Backbone interact. energy: 1.972 local terms energy: -98.754079 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -133.095287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.095287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.095287 (E_RNA) where: Base-Base interactions energy: -45.496 where: short stacking energy: -38.315 Base-Backbone interact. energy: -0.955 local terms energy: -87.609576 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -571.380344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.380344 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.028 local terms energy: -170.307852 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -28.790 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: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -563.447845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447845 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.004 local terms energy: -165.562544 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -561.711508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.711508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.711508 (E_RNA) where: Base-Base interactions energy: -397.555 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.337 local terms energy: -163.820032 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -577.631406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631406 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.150 local terms energy: -163.307025 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -538.548239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.548239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548239 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.302 local terms energy: -149.012025 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.392 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: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -552.839465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.839465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.839465 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.043 local terms energy: -158.898413 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -418.427041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.427041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.427041 (E_RNA) where: Base-Base interactions energy: -288.326 where: short stacking energy: -113.136 Base-Backbone interact. energy: -1.242 local terms energy: -128.859639 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -371.038325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.038325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.038325 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -95.103 Base-Backbone interact. energy: -1.173 local terms energy: -127.305478 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -154.279881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.279881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.279881 (E_RNA) where: Base-Base interactions energy: -58.947 where: short stacking energy: -34.481 Base-Backbone interact. energy: 1.300 local terms energy: -96.632598 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -138.808603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.808603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.808603 (E_RNA) where: Base-Base interactions energy: -46.984 where: short stacking energy: -46.851 Base-Backbone interact. energy: -0.079 local terms energy: -91.746103 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -590.388050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.388050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388050 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.546 local terms energy: -169.466591 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -564.006039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.006039 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.236 local terms energy: -164.590227 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -562.267995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267995 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.000 local terms energy: -163.487299 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -565.025197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025197 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.003 local terms energy: -153.593478 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -554.109831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109831 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.002 local terms energy: -156.793215 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -538.686920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.686920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686920 (E_RNA) where: Base-Base interactions energy: -389.204 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.211 local terms energy: -150.840582 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -425.009304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.009304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.009304 (E_RNA) where: Base-Base interactions energy: -309.380 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.367 local terms energy: -115.614394 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -421.548711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.548711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.548711 (E_RNA) where: Base-Base interactions energy: -302.386 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.242 local terms energy: -118.921031 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -147.499117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.499117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.499117 (E_RNA) where: Base-Base interactions energy: -49.534 where: short stacking energy: -37.196 Base-Backbone interact. energy: 0.940 local terms energy: -98.905513 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: 1.298 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -135.172383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.172383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.172383 (E_RNA) where: Base-Base interactions energy: -49.443 where: short stacking energy: -43.521 Base-Backbone interact. energy: 0.583 local terms energy: -86.822833 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: 3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -587.875910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875910 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -169.845 Base-Backbone interact. energy: 1.516 local terms energy: -169.895400 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -49.564 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -585.651596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651596 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.000 local terms energy: -175.807747 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -582.197756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197756 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.001 local terms energy: -172.031535 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -27.777 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -551.493671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493671 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.002 local terms energy: -155.254583 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -548.751054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751054 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.008 local terms energy: -157.144612 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.170 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -543.141872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141872 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.054 local terms energy: -149.588042 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -461.715974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.715974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.715974 (E_RNA) where: Base-Base interactions energy: -332.038 where: short stacking energy: -128.609 Base-Backbone interact. energy: 0.006 local terms energy: -129.684706 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -383.884523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.884523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.884523 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -102.402 Base-Backbone interact. energy: 1.054 local terms energy: -127.399932 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -151.899716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.899716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.899716 (E_RNA) where: Base-Base interactions energy: -54.092 where: short stacking energy: -50.871 Base-Backbone interact. energy: -0.529 local terms energy: -97.278827 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -150.255299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.255299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.255299 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -43.908 Base-Backbone interact. energy: -0.280 local terms energy: -98.213956 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -598.333986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333986 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.001 local terms energy: -173.878190 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -54.533 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -588.878049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.878049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878049 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -161.131 Base-Backbone interact. energy: 0.570 local terms energy: -170.517068 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -572.857435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857435 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.286 local terms energy: -160.414061 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.159 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: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -568.610832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.610832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610832 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.002 local terms energy: -170.372091 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -549.276386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276386 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.009 local terms energy: -153.580190 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -47.287 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -547.779474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779474 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -154.543 Base-Backbone interact. energy: 0.883 local terms energy: -149.380718 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -462.147391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.147391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.147391 (E_RNA) where: Base-Base interactions energy: -329.301 where: short stacking energy: -123.609 Base-Backbone interact. energy: -0.462 local terms energy: -132.384218 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -377.250127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.250127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.250127 (E_RNA) where: Base-Base interactions energy: -249.726 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.245 local terms energy: -127.279146 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -21.435 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -150.699723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.699723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.699723 (E_RNA) where: Base-Base interactions energy: -68.674 where: short stacking energy: -51.779 Base-Backbone interact. energy: -0.150 local terms energy: -81.961749 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -123.443326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.443326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.443326 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -31.806 Base-Backbone interact. energy: -1.307 local terms energy: -76.569090 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: 5.479 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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -597.274010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274010 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.457 local terms energy: -173.846685 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.385 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -585.267525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.267525 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.042 local terms energy: -164.309035 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -568.010720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.010720 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.532 local terms energy: -161.470708 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -559.289932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.289932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289932 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.072 local terms energy: -157.061340 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -543.901462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.901462 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.123 local terms energy: -158.007815 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -44.813 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -484.263718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.263718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.263718 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -133.406 Base-Backbone interact. energy: 0.939 local terms energy: -142.843792 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -26.859 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: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -535.829566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829566 (E_RNA) where: Base-Base interactions energy: -380.761 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.126 local terms energy: -154.942697 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -44.958 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -370.845230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845230 (E_RNA) where: Base-Base interactions energy: -250.320 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.153 local terms energy: -120.372651 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -137.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.054929 (E_RNA) where: Base-Base interactions energy: -53.314 where: short stacking energy: -26.428 Base-Backbone interact. energy: 0.043 local terms energy: -84.046311 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: 1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -140.835053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.835053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.835053 (E_RNA) where: Base-Base interactions energy: -62.808 where: short stacking energy: -42.596 Base-Backbone interact. energy: 0.273 local terms energy: -78.299915 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -3.227 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -589.934715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934715 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -171.046 Base-Backbone interact. energy: 1.804 local terms energy: -167.274050 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -580.316375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316375 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.005 local terms energy: -176.772890 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -579.610269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.610269 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.002 local terms energy: -165.123224 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -544.303556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303556 (E_RNA) where: Base-Base interactions energy: -397.078 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.066 local terms energy: -147.159473 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -543.794704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794704 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.089 local terms energy: -150.067303 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.486 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -496.714672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.714672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.714672 (E_RNA) where: Base-Base interactions energy: -354.087 where: short stacking energy: -130.416 Base-Backbone interact. energy: 2.482 local terms energy: -145.110105 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -36.993 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -528.345558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.345558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345558 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.353 local terms energy: -145.248894 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -21.869 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: 3.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -365.463167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.463167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.463167 (E_RNA) where: Base-Base interactions energy: -240.490 where: short stacking energy: -111.277 Base-Backbone interact. energy: 0.784 local terms energy: -125.757533 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -20.375 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -148.078847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.078847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.078847 (E_RNA) where: Base-Base interactions energy: -73.427 where: short stacking energy: -49.811 Base-Backbone interact. energy: 0.262 local terms energy: -74.914118 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -124.237138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.237138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.237138 (E_RNA) where: Base-Base interactions energy: -46.791 where: short stacking energy: -41.535 Base-Backbone interact. energy: -1.640 local terms energy: -75.806172 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -13.989 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -600.388881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388881 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.039 local terms energy: -168.286444 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -588.690858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690858 (E_RNA) where: Base-Base interactions energy: -412.256 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.304 local terms energy: -176.131441 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -565.634853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634853 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.009 local terms energy: -156.254516 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -565.996972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996972 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.014 local terms energy: -165.182254 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -547.327344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327344 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.002 local terms energy: -159.366453 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -538.859698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.859698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859698 (E_RNA) where: Base-Base interactions energy: -387.347 where: short stacking energy: -144.341 Base-Backbone interact. energy: -0.401 local terms energy: -151.839627 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -490.900824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.900824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.900824 (E_RNA) where: Base-Base interactions energy: -351.143 where: short stacking energy: -127.779 Base-Backbone interact. energy: -0.385 local terms energy: -139.373525 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -36.417 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -386.468095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.468095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.468095 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -111.090 Base-Backbone interact. energy: 2.938 local terms energy: -126.528043 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -28.766 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -217.242869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.242869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.242869 (E_RNA) where: Base-Base interactions energy: -122.793 where: short stacking energy: -59.732 Base-Backbone interact. energy: -0.575 local terms energy: -93.875637 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -7.815 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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -154.837653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.837653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.837653 (E_RNA) where: Base-Base interactions energy: -54.798 where: short stacking energy: -44.863 Base-Backbone interact. energy: 0.336 local terms energy: -100.988749 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -590.232757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232757 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.003 local terms energy: -174.858584 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -28.371 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -590.256464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.256464 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.610 local terms energy: -177.776147 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -569.190273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.190273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.190273 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.582 local terms energy: -164.033159 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -564.148050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148050 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.015 local terms energy: -156.681246 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.064 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: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -553.429977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.429977 (E_RNA) where: Base-Base interactions energy: -398.656 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.010 local terms energy: -154.763627 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -50.571 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -522.037674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.037674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.037674 (E_RNA) where: Base-Base interactions energy: -378.629 where: short stacking energy: -150.265 Base-Backbone interact. energy: 1.259 local terms energy: -144.668159 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.390 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -482.831214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.831214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.831214 (E_RNA) where: Base-Base interactions energy: -343.524 where: short stacking energy: -132.959 Base-Backbone interact. energy: 1.539 local terms energy: -141.138820 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -364.024030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.024030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.024030 (E_RNA) where: Base-Base interactions energy: -243.567 where: short stacking energy: -104.740 Base-Backbone interact. energy: -0.240 local terms energy: -120.216976 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -25.164 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -149.622067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.622067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.622067 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -44.994 Base-Backbone interact. energy: -1.405 local terms energy: -86.853739 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -2.935 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: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -226.333676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.333676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.333676 (E_RNA) where: Base-Base interactions energy: -127.764 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.510 local terms energy: -100.197314 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -584.209224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209224 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -163.406 Base-Backbone interact. energy: 2.185 local terms energy: -172.874619 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -53.636 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -581.345683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.345683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345683 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.004 local terms energy: -168.719192 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -562.566217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.566217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.566217 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -148.825 Base-Backbone interact. energy: 0.316 local terms energy: -164.896425 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -561.919853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.919853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.919853 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.308 local terms energy: -157.342739 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.387 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: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -543.054079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.054079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054079 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.557 local terms energy: -156.968063 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -502.719713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.719713 (E_RNA) where: Base-Base interactions energy: -356.143 where: short stacking energy: -141.810 Base-Backbone interact. energy: 0.586 local terms energy: -149.479930 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -496.854357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.854357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854357 (E_RNA) where: Base-Base interactions energy: -359.533 where: short stacking energy: -131.731 Base-Backbone interact. energy: -0.715 local terms energy: -136.606242 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -39.984 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -352.903096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.903096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.903096 (E_RNA) where: Base-Base interactions energy: -236.074 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.165 local terms energy: -116.664303 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -26.967 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -151.186285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.186285 (E_RNA) where: Base-Base interactions energy: -66.285 where: short stacking energy: -56.591 Base-Backbone interact. energy: -0.323 local terms energy: -84.578193 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -7.294 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: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -256.808245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.808245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.808245 (E_RNA) where: Base-Base interactions energy: -157.962 where: short stacking energy: -80.602 Base-Backbone interact. energy: 2.480 local terms energy: -101.325965 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.953649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.953649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.953649 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.012 local terms energy: -177.585033 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -585.009331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.009331 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.001 local terms energy: -175.797658 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -54.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -569.063329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063329 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.148 local terms energy: -163.512943 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.599 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -568.260994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.260994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260994 (E_RNA) where: Base-Base interactions energy: -415.654 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.004 local terms energy: -152.602641 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -554.381138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.381138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.381138 (E_RNA) where: Base-Base interactions energy: -396.344 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.014 local terms energy: -158.022472 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -493.283280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.283280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.283280 (E_RNA) where: Base-Base interactions energy: -360.345 where: short stacking energy: -137.866 Base-Backbone interact. energy: 3.999 local terms energy: -137.790091 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -507.013009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.013009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.013009 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.459 local terms energy: -140.311926 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -358.433833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.433833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.433833 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -107.388 Base-Backbone interact. energy: 3.152 local terms energy: -116.284031 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -28.253 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -249.598571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.598571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.598571 (E_RNA) where: Base-Base interactions energy: -146.317 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.512 local terms energy: -102.770452 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -134.854835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.854835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.854835 (E_RNA) where: Base-Base interactions energy: -39.215 where: short stacking energy: -30.141 Base-Backbone interact. energy: -1.873 local terms energy: -93.767186 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -583.935586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.935586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935586 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.406 local terms energy: -167.597837 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -576.850404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850404 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.080 local terms energy: -164.834867 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -568.647257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647257 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.060 local terms energy: -166.564838 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -574.165907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.165907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.165907 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.044 local terms energy: -167.936645 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -552.545856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.545856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545856 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.001 local terms energy: -150.741649 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -486.894447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.894447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.894447 (E_RNA) where: Base-Base interactions energy: -344.843 where: short stacking energy: -135.787 Base-Backbone interact. energy: 0.710 local terms energy: -142.971174 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -504.632154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.632154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.632154 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.139 local terms energy: -136.170360 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -349.878238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.878238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.878238 (E_RNA) where: Base-Base interactions energy: -245.590 where: short stacking energy: -93.609 Base-Backbone interact. energy: 1.796 local terms energy: -106.083494 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -231.801691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.801691 (E_RNA) where: Base-Base interactions energy: -132.147 where: short stacking energy: -55.809 Base-Backbone interact. energy: 0.008 local terms energy: -99.662553 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -130.684005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.684005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.684005 (E_RNA) where: Base-Base interactions energy: -58.719 where: short stacking energy: -33.229 Base-Backbone interact. energy: -0.561 local terms energy: -71.403839 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: 3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -587.426681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.426681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426681 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -168.433 Base-Backbone interact. energy: 0.165 local terms energy: -160.456260 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -569.899927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899927 (E_RNA) where: Base-Base interactions energy: -398.216 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.026 local terms energy: -171.657329 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -577.677137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677137 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.398 local terms energy: -167.145895 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -569.322394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322394 (E_RNA) where: Base-Base interactions energy: -401.055 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.009 local terms energy: -168.258577 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.368 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -561.816678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816678 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.041 local terms energy: -160.564231 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -485.419082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.419082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419082 (E_RNA) where: Base-Base interactions energy: -345.356 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.220 local terms energy: -139.842918 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -504.325000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.325000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.325000 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -138.678 Base-Backbone interact. energy: 0.721 local terms energy: -134.418849 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -39.657 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -364.534118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.534118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.534118 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -107.345 Base-Backbone interact. energy: -0.189 local terms energy: -112.098834 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -26.623 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: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -225.266633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.266633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.266633 (E_RNA) where: Base-Base interactions energy: -130.418 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.482 local terms energy: -94.366207 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: 0.867 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -134.012663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.012663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.012663 (E_RNA) where: Base-Base interactions energy: -43.935 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.945 local terms energy: -90.063397 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: 1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -582.979306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979306 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.002 local terms energy: -164.219537 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -590.085570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085570 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.222 local terms energy: -174.958021 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -556.883730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.883730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883730 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.025 local terms energy: -156.825114 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -567.763670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.763670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763670 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.003 local terms energy: -163.683887 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -544.049585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.049585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.049585 (E_RNA) where: Base-Base interactions energy: -387.112 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.186 local terms energy: -156.751576 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.393 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -523.634583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.634583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.634583 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.194 local terms energy: -151.181723 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -475.744261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.744261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.744261 (E_RNA) where: Base-Base interactions energy: -328.925 where: short stacking energy: -126.557 Base-Backbone interact. energy: -1.236 local terms energy: -145.582718 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -37.329 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -369.886314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.886314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.886314 (E_RNA) where: Base-Base interactions energy: -239.139 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.257 local terms energy: -130.490757 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -240.161382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.161382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.161382 (E_RNA) where: Base-Base interactions energy: -136.877 where: short stacking energy: -66.025 Base-Backbone interact. energy: -0.466 local terms energy: -102.818275 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -135.217208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.217208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.217208 (E_RNA) where: Base-Base interactions energy: -42.357 where: short stacking energy: -32.683 Base-Backbone interact. energy: 0.616 local terms energy: -94.754079 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -595.282480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282480 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.002 local terms energy: -173.729475 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -575.003606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003606 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.254 local terms energy: -162.156271 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -570.080270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080270 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.016 local terms energy: -168.190541 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -562.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261372 (E_RNA) where: Base-Base interactions energy: -404.512 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.002 local terms energy: -157.746528 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -16.700 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -553.167797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167797 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.088 local terms energy: -162.427749 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -546.338917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338917 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.023 local terms energy: -149.807043 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -450.098161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.098161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098161 (E_RNA) where: Base-Base interactions energy: -308.739 where: short stacking energy: -123.588 Base-Backbone interact. energy: -2.336 local terms energy: -139.023289 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -34.138 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -352.868183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.868183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868183 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.177 local terms energy: -127.378418 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.213 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -240.351381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.351381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.351381 (E_RNA) where: Base-Base interactions energy: -134.998 where: short stacking energy: -66.662 Base-Backbone interact. energy: 1.087 local terms energy: -106.439901 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -127.136993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.136993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136993 (E_RNA) where: Base-Base interactions energy: -43.132 where: short stacking energy: -38.478 Base-Backbone interact. energy: 0.362 local terms energy: -84.367728 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -592.028911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.028911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.028911 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.009 local terms energy: -178.837975 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -581.242111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242111 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.004 local terms energy: -162.298829 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.793 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: 323 Temperature: 1.000000 Total energy: -558.701009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701009 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -156.181 Base-Backbone interact. energy: -0.006 local terms energy: -146.883800 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.889 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: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -543.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234258 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.445 local terms energy: -152.531769 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -15.418 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: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -536.990761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.990761 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.220 local terms energy: -153.138218 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.476 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -534.147228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147228 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -143.568 Base-Backbone interact. energy: 0.030 local terms energy: -152.982484 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.316 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -445.591245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.591245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.591245 (E_RNA) where: Base-Base interactions energy: -315.908 where: short stacking energy: -116.972 Base-Backbone interact. energy: -1.164 local terms energy: -128.519447 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -348.147668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.147668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.147668 (E_RNA) where: Base-Base interactions energy: -221.659 where: short stacking energy: -92.686 Base-Backbone interact. energy: -0.411 local terms energy: -126.077538 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -22.697 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: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -219.634170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.634170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.634170 (E_RNA) where: Base-Base interactions energy: -120.326 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.589 local terms energy: -100.205871 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -134.779499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.779499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.779499 (E_RNA) where: Base-Base interactions energy: -49.964 where: short stacking energy: -49.040 Base-Backbone interact. energy: 1.829 local terms energy: -87.412079 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: 4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -585.866975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866975 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.123 local terms energy: -168.945886 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -572.573918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.573918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573918 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.010 local terms energy: -163.209876 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -556.166647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166647 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -150.202 Base-Backbone interact. energy: 0.200 local terms energy: -155.103366 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -549.720677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.720677 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.487 local terms energy: -154.810661 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -552.372377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372377 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.207 local terms energy: -153.209668 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -530.476135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.476135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.476135 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.094 local terms energy: -143.698146 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -463.061315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.061315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.061315 (E_RNA) where: Base-Base interactions energy: -326.824 where: short stacking energy: -132.265 Base-Backbone interact. energy: -2.092 local terms energy: -134.229221 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -354.285849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.285849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.285849 (E_RNA) where: Base-Base interactions energy: -243.630 where: short stacking energy: -110.455 Base-Backbone interact. energy: 0.532 local terms energy: -111.187174 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -211.213146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.213146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.213146 (E_RNA) where: Base-Base interactions energy: -110.541 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.767 local terms energy: -99.904758 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -10.344 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: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -137.373604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.373604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.373604 (E_RNA) where: Base-Base interactions energy: -48.727 where: short stacking energy: -36.877 Base-Backbone interact. energy: -1.594 local terms energy: -87.052552 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: 6.304 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -601.638769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638769 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.003 local terms energy: -171.723371 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -51.659 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: 325 Temperature: 0.950000 Total energy: -572.497380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.497380 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.003 local terms energy: -157.536119 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -571.108514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.108514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108514 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.006 local terms energy: -152.527686 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -546.066102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.066102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066102 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.105 local terms energy: -157.335362 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -19.066 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: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -544.879955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.879955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.879955 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.193 local terms energy: -160.620675 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -526.839769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.839769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.839769 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.576 local terms energy: -151.239783 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.224 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -444.991968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.991968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.991968 (E_RNA) where: Base-Base interactions energy: -314.882 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.218 local terms energy: -129.892030 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -350.379957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.379957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.379957 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -94.967 Base-Backbone interact. energy: -1.496 local terms energy: -126.067503 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -220.429799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.429799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.429799 (E_RNA) where: Base-Base interactions energy: -109.328 where: short stacking energy: -57.103 Base-Backbone interact. energy: 0.327 local terms energy: -111.428515 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -8.582 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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -133.628108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.628108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.628108 (E_RNA) where: Base-Base interactions energy: -59.458 where: short stacking energy: -48.866 Base-Backbone interact. energy: -0.264 local terms energy: -73.906076 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -585.668360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.668360 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.000 local terms energy: -165.549564 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -581.077172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077172 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.049 local terms energy: -169.699166 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -557.216198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216198 (E_RNA) where: Base-Base interactions energy: -394.508 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.001 local terms energy: -162.980653 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -574.460469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460469 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.016 local terms energy: -163.837159 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -552.201467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.201467 (E_RNA) where: Base-Base interactions energy: -397.932 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.004 local terms energy: -154.265454 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.250 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: 326 Temperature: 1.150000 Total energy: -522.388024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.388024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.388024 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -142.683 Base-Backbone interact. energy: -0.073 local terms energy: -147.841804 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -449.863563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.863563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.863563 (E_RNA) where: Base-Base interactions energy: -322.970 where: short stacking energy: -123.187 Base-Backbone interact. energy: 0.232 local terms energy: -127.126152 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -21.711 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -379.573688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.573688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.573688 (E_RNA) where: Base-Base interactions energy: -255.746 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.559 local terms energy: -123.268202 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -229.390230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.390230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.390230 (E_RNA) where: Base-Base interactions energy: -122.546 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.391 local terms energy: -106.453330 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -126.976565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.976565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.976565 (E_RNA) where: Base-Base interactions energy: -42.207 where: short stacking energy: -37.278 Base-Backbone interact. energy: 0.555 local terms energy: -85.325475 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -0.623 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -589.841095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841095 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.049 local terms energy: -174.020475 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -580.277742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277742 (E_RNA) where: Base-Base interactions energy: -413.411 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.036 local terms energy: -166.831181 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -546.849636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849636 (E_RNA) where: Base-Base interactions energy: -394.438 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.168 local terms energy: -152.243637 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -47.000 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -544.877695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.877695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877695 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.282 local terms energy: -144.013329 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.009 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: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -533.479514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.479514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.479514 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.288 local terms energy: -144.363144 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -517.510634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.510634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.510634 (E_RNA) where: Base-Base interactions energy: -375.424 where: short stacking energy: -142.897 Base-Backbone interact. energy: -0.198 local terms energy: -142.344299 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -479.121836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.121836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.121836 (E_RNA) where: Base-Base interactions energy: -335.580 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.631 local terms energy: -142.910216 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -375.839716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.839716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.839716 (E_RNA) where: Base-Base interactions energy: -243.911 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.244 local terms energy: -131.684409 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -225.934056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.934056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934056 (E_RNA) where: Base-Base interactions energy: -130.591 where: short stacking energy: -50.750 Base-Backbone interact. energy: -0.246 local terms energy: -95.097629 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -145.199728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.199728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.199728 (E_RNA) where: Base-Base interactions energy: -40.795 where: short stacking energy: -32.465 Base-Backbone interact. energy: -0.756 local terms energy: -104.118402 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -585.557887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.557887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557887 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.321 local terms energy: -167.293786 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -21.369 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: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -583.201267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.201267 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -169.619061 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -564.948987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.948987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948987 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.009 local terms energy: -163.870058 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.069 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -560.859596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.859596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859596 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.674 local terms energy: -152.352306 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -520.766626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.766626 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -138.485 Base-Backbone interact. energy: 0.791 local terms energy: -141.036498 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -530.834110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.834110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834110 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.079 local terms energy: -153.882744 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -449.104056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.104056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.104056 (E_RNA) where: Base-Base interactions energy: -323.074 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.183 local terms energy: -125.847146 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -369.308222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.308222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.308222 (E_RNA) where: Base-Base interactions energy: -242.511 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.295 local terms energy: -126.502789 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -221.290955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.290955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.290955 (E_RNA) where: Base-Base interactions energy: -134.275 where: short stacking energy: -64.456 Base-Backbone interact. energy: -0.442 local terms energy: -88.190003 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -137.226301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.226301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.226301 (E_RNA) where: Base-Base interactions energy: -41.227 where: short stacking energy: -39.268 Base-Backbone interact. energy: -0.253 local terms energy: -95.746604 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -593.756576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756576 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.001 local terms energy: -163.284737 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.225 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: 329 Temperature: 0.950000 Total energy: -562.792793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.792793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.792793 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.022 local terms energy: -165.927142 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.280 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -579.273606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273606 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.001 local terms energy: -172.549681 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -565.936197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.936197 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.185 local terms energy: -151.690327 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -541.910456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.910456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910456 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.101 local terms energy: -161.129689 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -520.872223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.872223 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.122 local terms energy: -137.045852 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -22.963 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -474.355744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.355744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.355744 (E_RNA) where: Base-Base interactions energy: -346.929 where: short stacking energy: -121.672 Base-Backbone interact. energy: -1.090 local terms energy: -126.337196 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -391.600120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.600120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.600120 (E_RNA) where: Base-Base interactions energy: -276.817 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.817 local terms energy: -113.966007 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -235.651233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.651233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.651233 (E_RNA) where: Base-Base interactions energy: -128.628 where: short stacking energy: -66.402 Base-Backbone interact. energy: -1.333 local terms energy: -107.738432 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -143.395114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.395114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.395114 (E_RNA) where: Base-Base interactions energy: -45.795 where: short stacking energy: -38.144 Base-Backbone interact. energy: 0.421 local terms energy: -98.021274 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -590.452511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.452511 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.000 local terms energy: -165.061711 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -570.392972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.392972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392972 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.807 local terms energy: -166.249510 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -562.611183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611183 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -152.816 Base-Backbone interact. energy: -1.062 local terms energy: -158.988672 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -558.416392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.416392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416392 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.001 local terms energy: -154.247260 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -23.521 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -531.652322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.652322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.652322 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -145.445 Base-Backbone interact. energy: 0.255 local terms energy: -155.753616 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -523.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.772515 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.108 local terms energy: -136.969075 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -450.687017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.687017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.687017 (E_RNA) where: Base-Base interactions energy: -323.336 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.888 local terms energy: -126.462961 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -366.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.019781 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -103.009 Base-Backbone interact. energy: -0.338 local terms energy: -112.590162 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -238.288215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.288215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.288215 (E_RNA) where: Base-Base interactions energy: -136.720 where: short stacking energy: -54.984 Base-Backbone interact. energy: -0.498 local terms energy: -101.070519 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -145.088000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.088000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.088000 (E_RNA) where: Base-Base interactions energy: -58.996 where: short stacking energy: -55.456 Base-Backbone interact. energy: -0.386 local terms energy: -85.706372 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -5.716 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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -586.693292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693292 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.835 local terms energy: -177.859660 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -589.063626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.063626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063626 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.003 local terms energy: -173.001869 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -560.266479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.266479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266479 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.416 local terms energy: -154.416981 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.888 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: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -558.205227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.205227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205227 (E_RNA) where: Base-Base interactions energy: -392.187 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.001 local terms energy: -166.234418 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -27.919 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: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -555.673012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673012 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.047 local terms energy: -157.430891 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -531.445610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445610 (E_RNA) where: Base-Base interactions energy: -376.990 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.610 local terms energy: -153.845928 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -438.284594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.284594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.284594 (E_RNA) where: Base-Base interactions energy: -306.154 where: short stacking energy: -121.568 Base-Backbone interact. energy: -1.934 local terms energy: -130.196220 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -36.246 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -377.203708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.203708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.203708 (E_RNA) where: Base-Base interactions energy: -257.574 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.625 local terms energy: -119.004810 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -239.310764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.310764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.310764 (E_RNA) where: Base-Base interactions energy: -133.167 where: short stacking energy: -66.411 Base-Backbone interact. energy: 0.401 local terms energy: -106.544606 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -126.145685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.145685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.145685 (E_RNA) where: Base-Base interactions energy: -57.540 where: short stacking energy: -29.242 Base-Backbone interact. energy: -0.685 local terms energy: -67.921047 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: 12.619 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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -595.460334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460334 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.239 local terms energy: -167.933610 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -576.415314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415314 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.175 local terms energy: -166.123147 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -572.806184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.806184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.806184 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.295 local terms energy: -157.782009 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -546.161087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.161087 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.101 local terms energy: -150.365834 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -18.200 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -541.998528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.998528 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -148.584 Base-Backbone interact. energy: 0.193 local terms energy: -153.222725 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -547.235320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235320 (E_RNA) where: Base-Base interactions energy: -391.796 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.005 local terms energy: -155.434806 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -454.136471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.136471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.136471 (E_RNA) where: Base-Base interactions energy: -327.652 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.992 local terms energy: -125.492631 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -379.747855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.747855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.747855 (E_RNA) where: Base-Base interactions energy: -253.824 where: short stacking energy: -103.897 Base-Backbone interact. energy: -1.056 local terms energy: -124.868125 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -251.101972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.101972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.101972 (E_RNA) where: Base-Base interactions energy: -141.987 where: short stacking energy: -76.957 Base-Backbone interact. energy: 1.937 local terms energy: -111.076502 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -129.344233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.344233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.344233 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -33.426 Base-Backbone interact. energy: -0.046 local terms energy: -85.386171 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: 3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -589.803519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803519 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.156 local terms energy: -167.701081 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -586.560878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560878 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.170 local terms energy: -168.861319 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -580.006671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.006671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006671 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.016 local terms energy: -162.992303 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.028 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -552.943766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943766 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.001 local terms energy: -167.356831 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -25.876 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -556.559506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559506 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.609 local terms energy: -155.614683 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -547.081618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.081618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.081618 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.005 local terms energy: -142.741933 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.895 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -435.970966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.970966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.970966 (E_RNA) where: Base-Base interactions energy: -299.446 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.400 local terms energy: -136.143588 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -378.986368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.986368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.986368 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.224 local terms energy: -120.496351 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -249.454038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.454038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.454038 (E_RNA) where: Base-Base interactions energy: -152.741 where: short stacking energy: -70.313 Base-Backbone interact. energy: -1.565 local terms energy: -95.148301 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -129.552838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.552838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.552838 (E_RNA) where: Base-Base interactions energy: -38.478 where: short stacking energy: -40.041 Base-Backbone interact. energy: 2.702 local terms energy: -93.776845 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: 0.309 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -590.529063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529063 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.000 local terms energy: -170.820102 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -587.071308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071308 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.002 local terms energy: -170.705180 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -579.601816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601816 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.001 local terms energy: -162.837330 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -543.634735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.634735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.634735 (E_RNA) where: Base-Base interactions energy: -395.778 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.356 local terms energy: -147.500310 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -543.970756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.970756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970756 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -155.598 Base-Backbone interact. energy: 2.232 local terms energy: -147.299811 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -534.004960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.004960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.004960 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.052 local terms energy: -135.894083 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -17.267 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: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -387.195229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.195229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.195229 (E_RNA) where: Base-Base interactions energy: -258.486 where: short stacking energy: -105.561 Base-Backbone interact. energy: -0.412 local terms energy: -128.297714 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -407.410190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.410190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.410190 (E_RNA) where: Base-Base interactions energy: -283.522 where: short stacking energy: -115.405 Base-Backbone interact. energy: 0.175 local terms energy: -125.989105 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -34.765 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: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -256.590844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.590844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.590844 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.211 local terms energy: -107.019716 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -125.938995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.938995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.938995 (E_RNA) where: Base-Base interactions energy: -41.434 where: short stacking energy: -28.098 Base-Backbone interact. energy: 1.683 local terms energy: -86.187620 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -4.636 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -588.655785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655785 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.870 local terms energy: -169.771042 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -54.429 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: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -571.095143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.095143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095143 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.002 local terms energy: -162.846899 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -568.596927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.596927 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.602 local terms energy: -158.033483 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.920 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: 335 Temperature: 1.050000 Total energy: -554.346160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.346160 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.292 local terms energy: -148.790864 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -25.244 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -560.288030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288030 (E_RNA) where: Base-Base interactions energy: -402.582 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.576 local terms energy: -157.334713 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.054 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: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -547.445144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.445144 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.423 local terms energy: -155.107552 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -380.675980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.675980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.675980 (E_RNA) where: Base-Base interactions energy: -267.108 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.453 local terms energy: -113.115657 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -386.862839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.862839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.862839 (E_RNA) where: Base-Base interactions energy: -266.557 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.364 local terms energy: -120.247993 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -238.720523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.720523 (E_RNA) where: Base-Base interactions energy: -143.314 where: short stacking energy: -67.705 Base-Backbone interact. energy: -1.959 local terms energy: -93.447145 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -151.401062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.401062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.401062 (E_RNA) where: Base-Base interactions energy: -48.852 where: short stacking energy: -49.352 Base-Backbone interact. energy: -0.154 local terms energy: -102.395118 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -591.026844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026844 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.161 local terms energy: -168.528734 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -573.780018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780018 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.005 local terms energy: -158.376826 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -568.926342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.926342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926342 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.001 local terms energy: -157.862160 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -564.372302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.372302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.372302 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.040 local terms energy: -163.988545 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.671 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -539.969985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.969985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.969985 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.002 local terms energy: -156.366365 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -19.006 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -546.726350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.726350 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.213 local terms energy: -146.705747 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -423.652869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.652869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.652869 (E_RNA) where: Base-Base interactions energy: -294.795 where: short stacking energy: -121.439 Base-Backbone interact. energy: -0.241 local terms energy: -128.616156 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -390.297432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.297432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.297432 (E_RNA) where: Base-Base interactions energy: -273.593 where: short stacking energy: -99.622 Base-Backbone interact. energy: 0.963 local terms energy: -117.667037 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -230.371711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.371711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.371711 (E_RNA) where: Base-Base interactions energy: -142.867 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.279 local terms energy: -87.225370 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -135.401984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.401984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.401984 (E_RNA) where: Base-Base interactions energy: -54.013 where: short stacking energy: -47.293 Base-Backbone interact. energy: -0.290 local terms energy: -81.099141 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -592.660094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.660094 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.003 local terms energy: -171.155536 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -574.138876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138876 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.004 local terms energy: -158.967815 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -578.782892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782892 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -155.686 Base-Backbone interact. energy: 1.490 local terms energy: -161.747906 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -49.846 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -561.175067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175067 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.007 local terms energy: -170.015973 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -570.797001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.797001 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.000 local terms energy: -165.034794 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -526.506800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.506800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.506800 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.170 local terms energy: -142.025321 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -24.103 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: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -435.564041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.564041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.564041 (E_RNA) where: Base-Base interactions energy: -304.405 where: short stacking energy: -129.011 Base-Backbone interact. energy: 0.140 local terms energy: -131.299616 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -377.814922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.814922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.814922 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -104.192 Base-Backbone interact. energy: 3.700 local terms energy: -122.288309 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -219.459850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.459850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.459850 (E_RNA) where: Base-Base interactions energy: -124.551 where: short stacking energy: -45.994 Base-Backbone interact. energy: -0.195 local terms energy: -94.713719 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -152.688427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.688427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.688427 (E_RNA) where: Base-Base interactions energy: -55.396 where: short stacking energy: -46.720 Base-Backbone interact. energy: 1.333 local terms energy: -99.297614 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -590.363821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.363821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.363821 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.001 local terms energy: -169.890293 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.040 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -584.284217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.284217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284217 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.280 local terms energy: -163.260504 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -571.802508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.802508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802508 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.090 local terms energy: -169.138433 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.998 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -559.772510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772510 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.457 local terms energy: -155.600164 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -20.964 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -567.886972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886972 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.575 local terms energy: -150.872363 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -537.266961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.266961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.266961 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.007 local terms energy: -151.606798 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -440.982770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.982770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.982770 (E_RNA) where: Base-Base interactions energy: -308.238 where: short stacking energy: -131.967 Base-Backbone interact. energy: -0.502 local terms energy: -133.823781 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -19.414 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: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -379.201022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.201022 (E_RNA) where: Base-Base interactions energy: -270.007 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.047 local terms energy: -109.146794 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -216.172745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.172745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.172745 (E_RNA) where: Base-Base interactions energy: -118.546 where: short stacking energy: -65.360 Base-Backbone interact. energy: -1.045 local terms energy: -96.581999 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -139.478262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.478262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.478262 (E_RNA) where: Base-Base interactions energy: -65.478 where: short stacking energy: -37.369 Base-Backbone interact. energy: 2.028 local terms energy: -76.028439 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -590.867234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.867234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.867234 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.020 local terms energy: -155.565600 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -579.273439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273439 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.156 local terms energy: -169.344337 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -573.900108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900108 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.009 local terms energy: -165.896289 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -567.229954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.229954 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.002 local terms energy: -168.324967 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -550.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764614 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.377466 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.246 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: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -435.777244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.777244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.777244 (E_RNA) where: Base-Base interactions energy: -303.401 where: short stacking energy: -125.524 Base-Backbone interact. energy: -0.451 local terms energy: -132.592885 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -514.652535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.652535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.652535 (E_RNA) where: Base-Base interactions energy: -366.739 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.751 local terms energy: -147.372569 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -393.778335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.778335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.778335 (E_RNA) where: Base-Base interactions energy: -265.367 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.350 local terms energy: -128.061844 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -210.328982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.328982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.328982 (E_RNA) where: Base-Base interactions energy: -119.699 where: short stacking energy: -57.769 Base-Backbone interact. energy: 1.742 local terms energy: -92.371622 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -5.333 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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -135.791629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.791629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.791629 (E_RNA) where: Base-Base interactions energy: -62.484 where: short stacking energy: -39.850 Base-Backbone interact. energy: 0.104 local terms energy: -74.069994 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -588.713679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713679 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.737 local terms energy: -168.632564 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -579.451866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.451866 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.000 local terms energy: -162.786778 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -569.471939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.471939 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.633 local terms energy: -163.067161 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -556.332424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.332424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332424 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.029 local terms energy: -158.001208 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -572.173770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.173770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173770 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.002 local terms energy: -166.290394 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -448.966004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.966004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966004 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.427 local terms energy: -130.420063 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -537.291524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.291524 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.006 local terms energy: -153.381882 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -418.047541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.047541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.047541 (E_RNA) where: Base-Base interactions energy: -286.196 where: short stacking energy: -112.519 Base-Backbone interact. energy: -1.695 local terms energy: -130.781018 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -231.051951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.051951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.051951 (E_RNA) where: Base-Base interactions energy: -139.405 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.888 local terms energy: -90.758153 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -137.315939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.315939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.315939 (E_RNA) where: Base-Base interactions energy: -44.746 where: short stacking energy: -37.825 Base-Backbone interact. energy: -1.287 local terms energy: -91.283079 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 0.219 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -583.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617066 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.000 local terms energy: -164.575369 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -574.200429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200429 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.029 local terms energy: -170.669991 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -582.897763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897763 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.002 local terms energy: -169.969796 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -566.217353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217353 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.743 local terms energy: -157.364478 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -543.114948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.114948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.114948 (E_RNA) where: Base-Base interactions energy: -389.456 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.005 local terms energy: -153.654106 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -551.663367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.663367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663367 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.446 local terms energy: -159.930436 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -425.427277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.427277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.427277 (E_RNA) where: Base-Base interactions energy: -293.264 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.338 local terms energy: -131.825764 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -423.107323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.107323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.107323 (E_RNA) where: Base-Base interactions energy: -278.806 where: short stacking energy: -111.089 Base-Backbone interact. energy: -1.064 local terms energy: -143.802028 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -139.776458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.776458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.776458 (E_RNA) where: Base-Base interactions energy: -53.017 where: short stacking energy: -46.365 Base-Backbone interact. energy: 2.472 local terms energy: -89.231595 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -14.637 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -146.286451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.286451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.286451 (E_RNA) where: Base-Base interactions energy: -56.092 where: short stacking energy: -43.410 Base-Backbone interact. energy: -0.458 local terms energy: -89.737074 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -580.485975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485975 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.100 local terms energy: -168.985591 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -585.179652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179652 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.006 local terms energy: -172.688632 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -51.165 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: 342 Temperature: 1.000000 Total energy: -568.021033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021033 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.002 local terms energy: -160.997655 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -569.128445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.128445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128445 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.001 local terms energy: -160.530462 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -550.347283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.347283 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.128 local terms energy: -153.993516 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -522.064395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064395 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.067 local terms energy: -140.632248 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -441.089617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.089617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.089617 (E_RNA) where: Base-Base interactions energy: -313.791 where: short stacking energy: -123.958 Base-Backbone interact. energy: -0.254 local terms energy: -127.044663 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -414.579910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.579910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.579910 (E_RNA) where: Base-Base interactions energy: -288.940 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.477 local terms energy: -125.162575 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -182.386123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.386123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.386123 (E_RNA) where: Base-Base interactions energy: -90.123 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.569 local terms energy: -91.693595 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -130.301023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.301023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.301023 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -49.873 Base-Backbone interact. energy: 1.193 local terms energy: -67.486991 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: 1.005 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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -588.271857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.271857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271857 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.001 local terms energy: -164.030453 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -26.933 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -577.406380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406380 (E_RNA) where: Base-Base interactions energy: -408.256 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.880 local terms energy: -168.732938 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -571.609127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609127 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.004 local terms energy: -161.462540 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -553.722776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.722776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.722776 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.008 local terms energy: -154.764928 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -537.937203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.937203 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.869 local terms energy: -155.661626 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -525.689220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.689220 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.137 local terms energy: -150.665109 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -437.242425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.242425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242425 (E_RNA) where: Base-Base interactions energy: -307.757 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.203 local terms energy: -129.282562 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.946 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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -426.280989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.280989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.280989 (E_RNA) where: Base-Base interactions energy: -295.843 where: short stacking energy: -125.798 Base-Backbone interact. energy: -0.668 local terms energy: -129.769896 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.023 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -148.385759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.385759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.385759 (E_RNA) where: Base-Base interactions energy: -73.046 where: short stacking energy: -54.230 Base-Backbone interact. energy: 0.823 local terms energy: -76.163142 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: 5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -129.243772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.243772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.243772 (E_RNA) where: Base-Base interactions energy: -53.314 where: short stacking energy: -31.341 Base-Backbone interact. energy: -0.601 local terms energy: -75.328950 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -583.178557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.178557 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.021 local terms energy: -164.427237 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -578.579222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.579222 (E_RNA) where: Base-Base interactions energy: -415.210 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.004 local terms energy: -163.364807 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.293640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293640 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.029 local terms energy: -169.439283 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -556.082703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.082703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082703 (E_RNA) where: Base-Base interactions energy: -395.859 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.072 local terms energy: -160.152212 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.883 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -551.921585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.921585 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.158 local terms energy: -152.660703 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -534.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.158407 (E_RNA) where: Base-Base interactions energy: -385.751 where: short stacking energy: -148.776 Base-Backbone interact. energy: -0.220 local terms energy: -148.187540 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -448.222078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.222078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.222078 (E_RNA) where: Base-Base interactions energy: -302.747 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.342 local terms energy: -145.133655 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -432.123081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.123081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.123081 (E_RNA) where: Base-Base interactions energy: -302.580 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.465 local terms energy: -129.078017 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -33.858 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -156.944720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.944720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.944720 (E_RNA) where: Base-Base interactions energy: -52.806 where: short stacking energy: -47.876 Base-Backbone interact. energy: -0.410 local terms energy: -103.728518 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -139.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.343845 (E_RNA) where: Base-Base interactions energy: -43.953 where: short stacking energy: -40.409 Base-Backbone interact. energy: -0.384 local terms energy: -95.006910 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -589.136881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136881 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.001 local terms energy: -163.380013 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.239 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -572.988265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.988265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988265 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.008 local terms energy: -164.961612 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -578.886883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.886883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.886883 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.125 local terms energy: -156.780719 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -566.042241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042241 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.005 local terms energy: -171.755723 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -546.557805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557805 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.002 local terms energy: -145.362124 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -525.956705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.956705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956705 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.140 local terms energy: -143.833814 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -15.734 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -454.273496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.273496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.273496 (E_RNA) where: Base-Base interactions energy: -311.745 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.804 local terms energy: -141.724007 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -430.729523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.729523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.729523 (E_RNA) where: Base-Base interactions energy: -297.787 where: short stacking energy: -120.872 Base-Backbone interact. energy: -0.254 local terms energy: -132.688415 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -150.163494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.163494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.163494 (E_RNA) where: Base-Base interactions energy: -48.501 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.478 local terms energy: -102.438315 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: 3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -133.589242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.589242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.589242 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -43.403 Base-Backbone interact. energy: -0.660 local terms energy: -78.148977 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -587.748399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748399 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.018 local terms energy: -173.946696 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -581.957631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957631 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.297583 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -591.775578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.775578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.775578 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.006 local terms energy: -170.933006 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -52.509 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -557.674313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.674313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.674313 (E_RNA) where: Base-Base interactions energy: -386.007 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.417 local terms energy: -171.249911 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -27.565 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: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -529.953547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953547 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.172 local terms energy: -152.360064 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -517.324720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.324720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324720 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.075 local terms energy: -147.393617 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -428.333904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.333904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.333904 (E_RNA) where: Base-Base interactions energy: -298.240 where: short stacking energy: -119.919 Base-Backbone interact. energy: 1.602 local terms energy: -131.695158 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -438.158033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.158033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.158033 (E_RNA) where: Base-Base interactions energy: -294.576 where: short stacking energy: -105.857 Base-Backbone interact. energy: -1.094 local terms energy: -142.714400 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -150.581039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.581039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.581039 (E_RNA) where: Base-Base interactions energy: -77.304 where: short stacking energy: -39.304 Base-Backbone interact. energy: 0.258 local terms energy: -73.534747 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -145.904376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.904376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.904376 (E_RNA) where: Base-Base interactions energy: -61.167 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.227 local terms energy: -84.511091 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -591.406885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406885 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.001 local terms energy: -167.801861 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -593.490032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.490032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.490032 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -163.403 Base-Backbone interact. energy: 0.405 local terms energy: -169.236406 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -29.675 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -575.243478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243478 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.280 local terms energy: -156.890189 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -557.602973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.602973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602973 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.000 local terms energy: -154.549959 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -556.629785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629785 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.029 local terms energy: -152.714124 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -536.957446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.957446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957446 (E_RNA) where: Base-Base interactions energy: -388.904 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.005 local terms energy: -148.048125 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -416.507740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.507740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.507740 (E_RNA) where: Base-Base interactions energy: -277.091 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.659 local terms energy: -138.757761 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -398.743336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.743336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.743336 (E_RNA) where: Base-Base interactions energy: -277.780 where: short stacking energy: -122.577 Base-Backbone interact. energy: -0.189 local terms energy: -120.774476 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -32.505 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: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -152.727912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.727912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.727912 (E_RNA) where: Base-Base interactions energy: -59.368 where: short stacking energy: -42.465 Base-Backbone interact. energy: -0.242 local terms energy: -93.118510 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -129.261937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.261937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.261937 (E_RNA) where: Base-Base interactions energy: -40.591 where: short stacking energy: -34.294 Base-Backbone interact. energy: 2.540 local terms energy: -91.210885 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: 4.963 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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -594.605141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.605141 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.488 local terms energy: -173.035814 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -584.966195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966195 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.005 local terms energy: -168.211753 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -569.475141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.475141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.475141 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -149.895 Base-Backbone interact. energy: 0.117 local terms energy: -165.770308 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -573.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809386 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.003 local terms energy: -163.739146 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -551.646534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.646534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646534 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.161 local terms energy: -157.333439 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -533.793690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.793690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793690 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.879 local terms energy: -149.908655 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -399.446681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.446681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.446681 (E_RNA) where: Base-Base interactions energy: -274.809 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.222 local terms energy: -124.415654 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -400.235542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.235542 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.414 local terms energy: -119.497236 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -27.487 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: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -151.034958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.034958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.034958 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -21.370 Base-Backbone interact. energy: -0.637 local terms energy: -95.767817 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -133.355916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.355916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.355916 (E_RNA) where: Base-Base interactions energy: -53.564 where: short stacking energy: -37.669 Base-Backbone interact. energy: 0.421 local terms energy: -80.212973 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: 4.356 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -595.662181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.662181 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.734 local terms energy: -175.126973 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -580.763915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.763915 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.987 local terms energy: -160.697194 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -22.487 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -574.926056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926056 (E_RNA) where: Base-Base interactions energy: -406.084 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.215 local terms energy: -168.627195 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -579.864389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864389 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -162.589 Base-Backbone interact. energy: 1.137 local terms energy: -167.691404 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.003 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: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -547.808025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808025 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.963 local terms energy: -150.122791 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -45.498 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: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -534.174799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.174799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.174799 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.867 local terms energy: -148.158535 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -406.855883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.855883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.855883 (E_RNA) where: Base-Base interactions energy: -265.748 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.058 local terms energy: -141.049428 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -385.028852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.028852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028852 (E_RNA) where: Base-Base interactions energy: -249.933 where: short stacking energy: -106.061 Base-Backbone interact. energy: 0.508 local terms energy: -137.004269 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -27.031 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -146.350215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.350215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.350215 (E_RNA) where: Base-Base interactions energy: -63.829 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.612 local terms energy: -81.908932 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -16.152 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -150.291693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.291693 (E_RNA) where: Base-Base interactions energy: -63.257 where: short stacking energy: -42.621 Base-Backbone interact. energy: 0.248 local terms energy: -87.282633 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -590.484619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484619 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -174.797782 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -578.014293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.014293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014293 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.001 local terms energy: -164.608212 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -567.071404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071404 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.004 local terms energy: -162.046293 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -564.545480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545480 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.420 local terms energy: -164.138789 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -549.528660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.528660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528660 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.041 local terms energy: -157.257210 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -539.696862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696862 (E_RNA) where: Base-Base interactions energy: -401.235 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.115 local terms energy: -138.347227 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.385 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: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -409.918137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.918137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.918137 (E_RNA) where: Base-Base interactions energy: -291.715 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.112 local terms energy: -118.480394 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -403.594220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.594220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.594220 (E_RNA) where: Base-Base interactions energy: -263.841 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.425 local terms energy: -139.328979 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -155.563626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.563626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.563626 (E_RNA) where: Base-Base interactions energy: -67.658 where: short stacking energy: -39.107 Base-Backbone interact. energy: -1.677 local terms energy: -87.693087 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: 0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -149.085175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.085175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.085175 (E_RNA) where: Base-Base interactions energy: -56.199 where: short stacking energy: -38.046 Base-Backbone interact. energy: -0.164 local terms energy: -92.722644 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -596.372240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372240 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.003 local terms energy: -171.273893 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -577.318306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318306 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.000 local terms energy: -162.611388 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -575.144083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.144083 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.570 local terms energy: -166.371461 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -571.581796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.581796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581796 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.001 local terms energy: -166.458440 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -545.913260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.913260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.913260 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.002 local terms energy: -161.316631 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -47.779 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -557.261878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.261878 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.174 local terms energy: -165.673541 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -22.469 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -427.056761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.056761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.056761 (E_RNA) where: Base-Base interactions energy: -282.536 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.580 local terms energy: -144.999891 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -351.545369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.545369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.545369 (E_RNA) where: Base-Base interactions energy: -242.241 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.620 local terms energy: -108.685041 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -21.948 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -150.787336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.787336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.787336 (E_RNA) where: Base-Base interactions energy: -46.266 where: short stacking energy: -39.140 Base-Backbone interact. energy: -0.771 local terms energy: -104.261264 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -130.968170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.968170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.968170 (E_RNA) where: Base-Base interactions energy: -39.147 where: short stacking energy: -34.132 Base-Backbone interact. energy: -0.281 local terms energy: -91.539929 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 4.184 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -589.297953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297953 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.042 local terms energy: -168.957828 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -578.932117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.932117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932117 (E_RNA) where: Base-Base interactions energy: -412.936 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.002 local terms energy: -165.993918 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -587.012848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012848 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.000 local terms energy: -170.261529 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -554.758464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.758464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758464 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.581 local terms energy: -148.478305 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -561.215334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215334 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.047 local terms energy: -160.866585 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.296 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -553.068453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.068453 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.296 local terms energy: -155.968778 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.536 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: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -386.833309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.833309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.833309 (E_RNA) where: Base-Base interactions energy: -266.395 where: short stacking energy: -111.010 Base-Backbone interact. energy: 0.284 local terms energy: -120.722279 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -403.813651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.813651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.813651 (E_RNA) where: Base-Base interactions energy: -269.952 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.756 local terms energy: -133.132706 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -152.128350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.128350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.128350 (E_RNA) where: Base-Base interactions energy: -56.591 where: short stacking energy: -54.526 Base-Backbone interact. energy: -0.940 local terms energy: -94.597361 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -5.442 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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -132.232174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.232174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.232174 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -34.967 Base-Backbone interact. energy: -1.205 local terms energy: -89.190006 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: 4.177 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.794107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.794107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794107 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -176.717 Base-Backbone interact. energy: -0.164 local terms energy: -181.762436 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -55.472 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -573.285338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.285338 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.601 local terms energy: -161.855228 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -576.414223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414223 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.001 local terms energy: -167.043406 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -26.454 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -577.545722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545722 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.002 local terms energy: -166.449423 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -547.164598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.164598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.164598 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.067 local terms energy: -149.846131 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.758 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -530.222822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.222822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.222822 (E_RNA) where: Base-Base interactions energy: -381.923 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.960 local terms energy: -147.339185 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -359.449858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.449858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.449858 (E_RNA) where: Base-Base interactions energy: -227.977 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.236 local terms energy: -131.236172 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -408.673625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.673625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.673625 (E_RNA) where: Base-Base interactions energy: -275.963 where: short stacking energy: -112.627 Base-Backbone interact. energy: -0.133 local terms energy: -132.578454 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -150.517201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.517201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.517201 (E_RNA) where: Base-Base interactions energy: -55.232 where: short stacking energy: -44.146 Base-Backbone interact. energy: -0.262 local terms energy: -95.109632 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -136.839863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.839863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.839863 (E_RNA) where: Base-Base interactions energy: -65.401 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.233 local terms energy: -72.249902 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: 7.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -597.881866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.881866 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.003 local terms energy: -174.124212 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.427 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -561.141769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.141769 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.243 local terms energy: -161.003008 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -553.339388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.339388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.339388 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -149.134 Base-Backbone interact. energy: 0.214 local terms energy: -164.987487 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -26.796 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -553.268480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.268480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268480 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.158 local terms energy: -143.512563 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -549.106013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106013 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.242 local terms energy: -148.656674 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.156 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -544.024074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.024074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024074 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.094 local terms energy: -151.844645 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -428.460023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.460023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.460023 (E_RNA) where: Base-Base interactions energy: -296.316 where: short stacking energy: -125.399 Base-Backbone interact. energy: 1.395 local terms energy: -133.538266 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -382.486994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.486994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.486994 (E_RNA) where: Base-Base interactions energy: -278.615 where: short stacking energy: -98.041 Base-Backbone interact. energy: 1.876 local terms energy: -105.747580 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -22.613 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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -141.807990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.807990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.807990 (E_RNA) where: Base-Base interactions energy: -53.773 where: short stacking energy: -48.766 Base-Backbone interact. energy: -0.698 local terms energy: -87.337735 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -138.503846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.503846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.503846 (E_RNA) where: Base-Base interactions energy: -47.464 where: short stacking energy: -40.200 Base-Backbone interact. energy: -0.789 local terms energy: -90.251812 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: 2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -598.274762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274762 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.065 local terms energy: -175.960603 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -576.825433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825433 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.156 local terms energy: -153.209233 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -23.938 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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -560.921994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921994 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.009 local terms energy: -167.768899 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -22.224 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: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -563.175942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.175942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175942 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.006 local terms energy: -155.952302 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -549.682594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.682594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682594 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -159.361 Base-Backbone interact. energy: 0.220 local terms energy: -160.720192 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.511 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -548.439318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439318 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.012 local terms energy: -157.282863 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -21.219 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -436.929979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.929979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.929979 (E_RNA) where: Base-Base interactions energy: -303.552 where: short stacking energy: -119.409 Base-Backbone interact. energy: 0.308 local terms energy: -133.686141 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -399.243185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.243185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.243185 (E_RNA) where: Base-Base interactions energy: -276.910 where: short stacking energy: -104.282 Base-Backbone interact. energy: -1.072 local terms energy: -121.260683 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -148.498542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.498542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.498542 (E_RNA) where: Base-Base interactions energy: -55.493 where: short stacking energy: -49.564 Base-Backbone interact. energy: -0.031 local terms energy: -92.974314 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -8.763 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -129.305017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.305017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.305017 (E_RNA) where: Base-Base interactions energy: -51.536 where: short stacking energy: -37.595 Base-Backbone interact. energy: 0.188 local terms energy: -77.956669 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: 4.551 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -594.195225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.195225 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.847 local terms energy: -162.940565 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -576.561234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.561234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.561234 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.315 local terms energy: -157.433460 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.997 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -568.250292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.250292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.250292 (E_RNA) where: Base-Base interactions energy: -405.187 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.092 local terms energy: -162.970585 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -564.736127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736127 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.897 local terms energy: -168.128410 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.755 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -534.506464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.506464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.506464 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.025 local terms energy: -149.755845 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -548.672654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.672654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672654 (E_RNA) where: Base-Base interactions energy: -395.813 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.060 local terms energy: -155.199226 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -27.002 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: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -443.852195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.852195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.852195 (E_RNA) where: Base-Base interactions energy: -304.086 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.286 local terms energy: -139.651812 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -407.126391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.126391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.126391 (E_RNA) where: Base-Base interactions energy: -282.827 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.445 local terms energy: -123.854825 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -151.870001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.870001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.870001 (E_RNA) where: Base-Base interactions energy: -71.643 where: short stacking energy: -47.394 Base-Backbone interact. energy: -0.685 local terms energy: -79.542420 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: 4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -140.009738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.009738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.009738 (E_RNA) where: Base-Base interactions energy: -50.014 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.170 local terms energy: -89.825066 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.386785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.386785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.386785 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.280 local terms energy: -180.517553 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -569.357706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.357706 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.005 local terms energy: -158.873449 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -30.843 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -562.606499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.606499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606499 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.040 local terms energy: -162.106306 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -556.475676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.475676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475676 (E_RNA) where: Base-Base interactions energy: -406.970 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.244 local terms energy: -149.261944 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -560.876303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876303 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.306 local terms energy: -163.235150 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -539.525114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.525114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.525114 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.384 local terms energy: -155.175497 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -460.222251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.222251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.222251 (E_RNA) where: Base-Base interactions energy: -318.413 where: short stacking energy: -127.507 Base-Backbone interact. energy: -0.165 local terms energy: -141.944691 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -373.986558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.986558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.986558 (E_RNA) where: Base-Base interactions energy: -265.313 where: short stacking energy: -101.306 Base-Backbone interact. energy: 1.848 local terms energy: -110.521752 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -151.571405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.571405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.571405 (E_RNA) where: Base-Base interactions energy: -62.428 where: short stacking energy: -49.794 Base-Backbone interact. energy: 0.247 local terms energy: -89.390534 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -141.073984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.073984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.073984 (E_RNA) where: Base-Base interactions energy: -65.629 where: short stacking energy: -33.289 Base-Backbone interact. energy: -0.457 local terms energy: -74.988693 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: 3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -578.992825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992825 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.170 local terms energy: -167.993299 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -587.067336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.067336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067336 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.157 local terms energy: -168.435516 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -52.737 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: 358 Temperature: 1.000000 Total energy: -562.873108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873108 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.036 local terms energy: -156.713282 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -54.091 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -565.076442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076442 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.018 local terms energy: -161.054589 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -546.766683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766683 (E_RNA) where: Base-Base interactions energy: -390.956 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.334 local terms energy: -155.476537 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -534.052769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.052769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.052769 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.006 local terms energy: -144.589906 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.246 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -495.834552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.834552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.834552 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.269 local terms energy: -144.821270 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -370.925975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.925975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.925975 (E_RNA) where: Base-Base interactions energy: -264.793 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.830 local terms energy: -105.303562 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -146.578511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.578511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.578511 (E_RNA) where: Base-Base interactions energy: -51.648 where: short stacking energy: -44.755 Base-Backbone interact. energy: -0.280 local terms energy: -94.650622 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -145.768392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.768392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.768392 (E_RNA) where: Base-Base interactions energy: -65.727 where: short stacking energy: -48.438 Base-Backbone interact. energy: -2.749 local terms energy: -77.292523 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: 5.017 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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -595.060101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.060101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060101 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.009 local terms energy: -161.913269 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -584.688757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.688757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.688757 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.003 local terms energy: -164.742316 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -53.482 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -563.717236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717236 (E_RNA) where: Base-Base interactions energy: -403.469 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.213 local terms energy: -160.035410 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -562.260077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260077 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.308 local terms energy: -162.151511 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.005 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: 359 Temperature: 1.100000 Total energy: -573.883441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.883441 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.297 local terms energy: -166.622230 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -505.574736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.574736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574736 (E_RNA) where: Base-Base interactions energy: -359.821 where: short stacking energy: -132.049 Base-Backbone interact. energy: -1.084 local terms energy: -144.668942 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -42.270 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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -511.694585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.694585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694585 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.032 local terms energy: -143.046953 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.268 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: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -358.463553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.463553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.463553 (E_RNA) where: Base-Base interactions energy: -239.237 where: short stacking energy: -103.918 Base-Backbone interact. energy: -0.343 local terms energy: -118.883535 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -155.832768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.832768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.832768 (E_RNA) where: Base-Base interactions energy: -53.524 where: short stacking energy: -37.818 Base-Backbone interact. energy: -0.288 local terms energy: -102.271697 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -140.764589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.764589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.764589 (E_RNA) where: Base-Base interactions energy: -51.061 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.110 local terms energy: -89.593822 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -2.867 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: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -589.374491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374491 (E_RNA) where: Base-Base interactions energy: -416.796 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.002 local terms energy: -172.576048 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -569.665454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665454 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -153.550 Base-Backbone interact. energy: 3.010 local terms energy: -166.500324 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -574.604080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604080 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.000 local terms energy: -171.164364 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -552.274874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.274874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.274874 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -154.389 Base-Backbone interact. energy: 1.780 local terms energy: -157.236419 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -535.272429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.272429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272429 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.188 local terms energy: -133.850304 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -540.587864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.587864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.587864 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.128 local terms energy: -143.771928 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.039 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -536.522251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.522251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.522251 (E_RNA) where: Base-Base interactions energy: -385.177 where: short stacking energy: -145.511 Base-Backbone interact. energy: 0.056 local terms energy: -151.469910 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -367.067526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.067526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.067526 (E_RNA) where: Base-Base interactions energy: -252.968 where: short stacking energy: -110.777 Base-Backbone interact. energy: 0.377 local terms energy: -114.476430 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -142.431889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.431889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.431889 (E_RNA) where: Base-Base interactions energy: -52.255 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.743 local terms energy: -89.433349 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -10.583 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -134.954112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.954112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.954112 (E_RNA) where: Base-Base interactions energy: -64.595 where: short stacking energy: -35.549 Base-Backbone interact. energy: -1.516 local terms energy: -68.843194 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: 2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -581.812022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812022 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.005 local terms energy: -169.346749 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -579.553167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.553167 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.596 local terms energy: -164.733564 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -565.118187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.118187 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.001 local terms energy: -154.760758 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.666 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -545.703235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.703235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703235 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.003 local terms energy: -151.986360 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.029 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -541.383622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.383622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383622 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.126 local terms energy: -153.911601 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -24.923 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -542.067068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.067068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.067068 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.008 local terms energy: -156.784457 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -541.880718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.880718 (E_RNA) where: Base-Base interactions energy: -390.641 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.184 local terms energy: -151.055867 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -354.959642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.959642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.959642 (E_RNA) where: Base-Base interactions energy: -235.588 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.373 local terms energy: -119.373373 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -133.041790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.041790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.041790 (E_RNA) where: Base-Base interactions energy: -46.724 where: short stacking energy: -39.115 Base-Backbone interact. energy: 0.049 local terms energy: -86.367286 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -128.550491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.550491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.550491 (E_RNA) where: Base-Base interactions energy: -35.482 where: short stacking energy: -26.761 Base-Backbone interact. energy: -0.479 local terms energy: -92.589407 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -591.431397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431397 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.126 local terms energy: -168.615157 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -574.571325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571325 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.595 local terms energy: -156.346349 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -558.906298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906298 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.083 local terms energy: -158.843040 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -553.983582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.983582 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.006 local terms energy: -166.028606 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -549.261191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261191 (E_RNA) where: Base-Base interactions energy: -396.520 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.009 local terms energy: -152.733092 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -542.023156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.023156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023156 (E_RNA) where: Base-Base interactions energy: -386.602 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.104 local terms energy: -156.316957 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -540.672385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.672385 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.350 local terms energy: -145.239853 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -371.854195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.854195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.854195 (E_RNA) where: Base-Base interactions energy: -246.680 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.975 local terms energy: -124.198669 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -151.870220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.870220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.870220 (E_RNA) where: Base-Base interactions energy: -73.143 where: short stacking energy: -50.593 Base-Backbone interact. energy: -1.672 local terms energy: -78.598630 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: 7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -148.084278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.084278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.084278 (E_RNA) where: Base-Base interactions energy: -48.988 where: short stacking energy: -41.178 Base-Backbone interact. energy: 0.005 local terms energy: -99.100818 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -2.634 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -591.239062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239062 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.001 local terms energy: -174.977441 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -50.947 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: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -579.480771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480771 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.001 local terms energy: -162.804495 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -567.858342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858342 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.416 local terms energy: -158.574118 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -566.727980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727980 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.809 local terms energy: -160.995991 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.007 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: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -539.396819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.396819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.396819 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -142.651 Base-Backbone interact. energy: -0.182 local terms energy: -159.461647 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -527.778534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778534 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.002 local terms energy: -159.944740 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -27.133 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: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -521.655382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.655382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.655382 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.212 local terms energy: -146.089070 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -373.445835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.445835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445835 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -102.647 Base-Backbone interact. energy: 1.413 local terms energy: -129.971958 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -148.551822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.551822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.551822 (E_RNA) where: Base-Base interactions energy: -65.870 where: short stacking energy: -53.361 Base-Backbone interact. energy: -0.756 local terms energy: -82.357902 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -146.990643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.990643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.990643 (E_RNA) where: Base-Base interactions energy: -62.630 where: short stacking energy: -47.830 Base-Backbone interact. energy: -0.417 local terms energy: -83.943252 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.705317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.705317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705317 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.004 local terms energy: -177.802893 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -589.465408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465408 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.041 local terms energy: -167.166218 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -557.215442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.215442 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.778 local terms energy: -144.531377 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.854 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -570.662231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.662231 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.018 local terms energy: -162.685612 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.919 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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -549.617665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.617665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617665 (E_RNA) where: Base-Base interactions energy: -391.059 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.107 local terms energy: -158.520725 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -521.789696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.789696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.789696 (E_RNA) where: Base-Base interactions energy: -374.809 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.020 local terms energy: -146.960673 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -534.269228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.269228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.269228 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.006 local terms energy: -143.624788 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.469 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: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -366.807089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.807089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.807089 (E_RNA) where: Base-Base interactions energy: -246.977 where: short stacking energy: -97.739 Base-Backbone interact. energy: 2.727 local terms energy: -122.780412 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -145.917266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.917266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.917266 (E_RNA) where: Base-Base interactions energy: -48.461 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.181 local terms energy: -97.275646 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -149.262247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.262247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.262247 (E_RNA) where: Base-Base interactions energy: -59.905 where: short stacking energy: -32.257 Base-Backbone interact. energy: -1.314 local terms energy: -88.042695 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: 0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -590.068992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068992 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.212 local terms energy: -174.392378 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -25.427 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: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -590.832281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.832281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832281 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.004 local terms energy: -172.855693 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -549.480515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.480515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480515 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.123 local terms energy: -153.667286 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -46.232 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -555.606921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.606921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606921 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.005 local terms energy: -159.242168 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -570.309891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.309891 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.793 local terms energy: -167.659224 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -551.468283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468283 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.004 local terms energy: -151.906803 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.288 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -513.379024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.379024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.379024 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.297 local terms energy: -151.098271 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -348.621694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.621694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.621694 (E_RNA) where: Base-Base interactions energy: -225.396 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.236 local terms energy: -122.989764 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -17.879 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -144.307378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.307378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.307378 (E_RNA) where: Base-Base interactions energy: -68.695 where: short stacking energy: -51.764 Base-Backbone interact. energy: -0.659 local terms energy: -74.952932 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -166.060723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.060723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.060723 (E_RNA) where: Base-Base interactions energy: -74.243 where: short stacking energy: -38.416 Base-Backbone interact. energy: 0.215 local terms energy: -95.224389 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -584.895504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895504 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.019 local terms energy: -163.193888 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.977 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -592.770185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770185 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.001 local terms energy: -171.362829 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -569.470004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.470004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470004 (E_RNA) where: Base-Base interactions energy: -416.123 where: short stacking energy: -167.164 Base-Backbone interact. energy: 1.829 local terms energy: -155.175143 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -536.374837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.374837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.374837 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.000 local terms energy: -156.952219 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -541.701462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.701462 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -153.267 Base-Backbone interact. energy: -1.435 local terms energy: -149.378340 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -544.395100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.395100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.395100 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.283 local terms energy: -150.613136 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -511.979183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.979183 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.008 local terms energy: -138.988744 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -346.444877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.444877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.444877 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.305 local terms energy: -128.249259 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -153.106761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.106761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.106761 (E_RNA) where: Base-Base interactions energy: -72.835 where: short stacking energy: -47.161 Base-Backbone interact. energy: -0.890 local terms energy: -80.903939 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -128.893927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.893927 (E_RNA) where: Base-Base interactions energy: -44.192 where: short stacking energy: -39.684 Base-Backbone interact. energy: -0.496 local terms energy: -84.206211 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -587.082708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.082708 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.513 local terms energy: -163.131883 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -585.500099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500099 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.011 local terms energy: -165.478915 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -565.412073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412073 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.003 local terms energy: -162.410465 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -564.481716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481716 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.212 local terms energy: -155.782221 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -549.883005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.883005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883005 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.002 local terms energy: -140.510600 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -530.881787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.881787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881787 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -152.395 Base-Backbone interact. energy: -1.395 local terms energy: -142.197256 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.941 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -526.344286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.344286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.344286 (E_RNA) where: Base-Base interactions energy: -376.169 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.001 local terms energy: -150.174044 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -354.949287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.949287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.949287 (E_RNA) where: Base-Base interactions energy: -234.268 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.101 local terms energy: -120.579835 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -25.176 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -161.026021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.026021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.026021 (E_RNA) where: Base-Base interactions energy: -51.715 where: short stacking energy: -43.634 Base-Backbone interact. energy: -1.453 local terms energy: -107.858391 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -134.723466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.723466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.723466 (E_RNA) where: Base-Base interactions energy: -40.194 where: short stacking energy: -40.112 Base-Backbone interact. energy: -0.850 local terms energy: -93.679267 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -593.399264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399264 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.456 local terms energy: -173.279267 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -588.789154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.789154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789154 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.036 local terms energy: -169.964372 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -574.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434146 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.006 local terms energy: -172.296704 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -562.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068432 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.617 local terms energy: -154.521164 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -554.885542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885542 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.297 local terms energy: -160.175598 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -525.448466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.448466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.448466 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.368 local terms energy: -152.199642 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -540.297024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.297024 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -164.505 Base-Backbone interact. energy: 0.601 local terms energy: -138.734462 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -349.283197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.283197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.283197 (E_RNA) where: Base-Base interactions energy: -235.171 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.106 local terms energy: -114.006783 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -140.754297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.754297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.754297 (E_RNA) where: Base-Base interactions energy: -47.796 where: short stacking energy: -39.578 Base-Backbone interact. energy: -0.314 local terms energy: -92.644078 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -135.237615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.237615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.237615 (E_RNA) where: Base-Base interactions energy: -36.703 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.761 local terms energy: -98.170418 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -586.721206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.721206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721206 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -161.527 Base-Backbone interact. energy: -1.453 local terms energy: -171.472414 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -578.949769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949769 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.205 local terms energy: -152.109239 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -562.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038594 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.052 local terms energy: -158.334161 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.531 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -555.826085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826085 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.014 local terms energy: -163.953853 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.329 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -534.415170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.415170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.415170 (E_RNA) where: Base-Base interactions energy: -396.557 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.246 local terms energy: -137.611735 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -525.490667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.490667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.490667 (E_RNA) where: Base-Base interactions energy: -364.551 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.056 local terms energy: -160.883106 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -18.887 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -527.943746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.943746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.943746 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.054 local terms energy: -151.204993 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.965 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -358.584611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.584611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.584611 (E_RNA) where: Base-Base interactions energy: -235.993 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.438 local terms energy: -122.154220 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -165.418593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.418593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.418593 (E_RNA) where: Base-Base interactions energy: -59.393 where: short stacking energy: -48.294 Base-Backbone interact. energy: -0.923 local terms energy: -105.101991 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -10.868 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -130.855687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.855687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.855687 (E_RNA) where: Base-Base interactions energy: -45.909 where: short stacking energy: -32.471 Base-Backbone interact. energy: -0.130 local terms energy: -84.816985 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -599.056225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.056225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056225 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.001 local terms energy: -173.021953 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -53.830 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -578.585828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.585828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.585828 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -158.776 Base-Backbone interact. energy: 0.441 local terms energy: -166.595961 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -561.205679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205679 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.005 local terms energy: -163.918733 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -561.563148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563148 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.054 local terms energy: -155.024191 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -536.898665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.898665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.898665 (E_RNA) where: Base-Base interactions energy: -388.017 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.305 local terms energy: -148.576391 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -534.007045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.007045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.007045 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.744 local terms energy: -149.916065 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -45.261 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -506.654107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.654107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.654107 (E_RNA) where: Base-Base interactions energy: -380.046 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.012 local terms energy: -126.827603 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -396.474658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.474658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.474658 (E_RNA) where: Base-Base interactions energy: -259.273 where: short stacking energy: -113.161 Base-Backbone interact. energy: 0.436 local terms energy: -137.638129 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -154.800128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.800128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.800128 (E_RNA) where: Base-Base interactions energy: -61.732 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.307 local terms energy: -92.760448 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -134.348936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.348936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.348936 (E_RNA) where: Base-Base interactions energy: -57.518 where: short stacking energy: -35.652 Base-Backbone interact. energy: 1.902 local terms energy: -78.733489 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: 4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -590.307566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.307566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307566 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.001 local terms energy: -168.895338 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.845 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: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -579.067151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067151 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.130 local terms energy: -169.435343 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -566.524919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.524919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.524919 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.021 local terms energy: -162.129586 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -570.533504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.533504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.533504 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.101 local terms energy: -163.779885 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -555.298024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298024 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.820 local terms energy: -152.642244 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -527.623095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.623095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.623095 (E_RNA) where: Base-Base interactions energy: -382.617 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.293 local terms energy: -144.712329 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -517.782868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.782868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.782868 (E_RNA) where: Base-Base interactions energy: -370.066 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.438 local terms energy: -148.162446 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -385.584840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.584840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.584840 (E_RNA) where: Base-Base interactions energy: -272.634 where: short stacking energy: -112.256 Base-Backbone interact. energy: -0.113 local terms energy: -112.837937 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -134.900533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.900533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.900533 (E_RNA) where: Base-Base interactions energy: -41.997 where: short stacking energy: -33.648 Base-Backbone interact. energy: -0.034 local terms energy: -93.443251 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -136.787645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.787645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.787645 (E_RNA) where: Base-Base interactions energy: -50.643 where: short stacking energy: -42.074 Base-Backbone interact. energy: -0.431 local terms energy: -85.714358 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -1.933 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -584.906161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.906161 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.008 local terms energy: -167.037895 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -566.018379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018379 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.282 local terms energy: -147.641086 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -568.269163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.269163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.269163 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.002 local terms energy: -162.118832 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -559.936607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.936607 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.020 local terms energy: -164.319034 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.130 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: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -559.284603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.284603 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.536 local terms energy: -157.642691 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -531.853515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.853515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.853515 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -147.353 Base-Backbone interact. energy: -1.259 local terms energy: -149.471401 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -17.464 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: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -508.864897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.864897 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.541 local terms energy: -141.819946 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -384.223833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.223833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.223833 (E_RNA) where: Base-Base interactions energy: -270.579 where: short stacking energy: -108.448 Base-Backbone interact. energy: 1.476 local terms energy: -115.120240 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -142.801677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.801677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.801677 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -52.129 Base-Backbone interact. energy: -0.671 local terms energy: -84.529439 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -0.813 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -128.490577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.490577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.490577 (E_RNA) where: Base-Base interactions energy: -46.427 where: short stacking energy: -35.033 Base-Backbone interact. energy: -0.234 local terms energy: -81.829225 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: 4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -590.511569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511569 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.584 local terms energy: -167.738324 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -584.412520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.412520 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -165.569 Base-Backbone interact. energy: 0.443 local terms energy: -162.403212 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -52.440 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -570.164554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164554 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.004 local terms energy: -167.466748 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -564.516399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516399 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -153.508 Base-Backbone interact. energy: 0.469 local terms energy: -158.100223 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -22.729 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: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -538.786237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.786237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.786237 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.052 local terms energy: -138.396458 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -45.643 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -545.142075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.142075 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.125 local terms energy: -161.152088 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.164 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: 373 Temperature: 1.200000 Total energy: -508.340177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.340177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340177 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.653 local terms energy: -140.464230 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -23.262 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: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -411.645598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.645598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.645598 (E_RNA) where: Base-Base interactions energy: -285.663 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.026 local terms energy: -125.956632 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -33.958 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: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -171.032163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.032163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.032163 (E_RNA) where: Base-Base interactions energy: -81.726 where: short stacking energy: -56.459 Base-Backbone interact. energy: 2.728 local terms energy: -92.038935 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -141.977663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.977663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.977663 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.812 local terms energy: -92.234965 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: 2.820 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -587.383874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.383874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383874 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.002 local terms energy: -166.462227 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -572.652837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.652837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652837 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.005 local terms energy: -163.512716 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -570.215073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215073 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.387 local terms energy: -157.100692 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -563.787593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787593 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.007 local terms energy: -154.573747 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -561.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652108 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -160.657 Base-Backbone interact. energy: -1.184 local terms energy: -159.710292 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -533.853494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.853494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.853494 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.002 local terms energy: -143.135703 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -511.853926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.853926 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -148.139 Base-Backbone interact. energy: 1.289 local terms energy: -142.316813 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -435.666108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.666108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.666108 (E_RNA) where: Base-Base interactions energy: -303.016 where: short stacking energy: -118.491 Base-Backbone interact. energy: -0.271 local terms energy: -132.378990 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -171.147927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.147927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.147927 (E_RNA) where: Base-Base interactions energy: -65.048 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.689 local terms energy: -105.589271 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -138.984346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.984346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.984346 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -40.724 Base-Backbone interact. energy: -0.947 local terms energy: -79.235597 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: 6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -578.804583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804583 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.026 local terms energy: -169.867101 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -586.874191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874191 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.001 local terms energy: -164.843883 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.529 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -581.701113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701113 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.249 local terms energy: -165.581547 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -565.306362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306362 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.956 local terms energy: -160.627966 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -22.115 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -549.565195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.565195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.565195 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.023 local terms energy: -156.541006 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -528.328192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.328192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.328192 (E_RNA) where: Base-Base interactions energy: -378.522 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.004 local terms energy: -149.801566 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -524.453766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.453766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.453766 (E_RNA) where: Base-Base interactions energy: -373.303 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.217 local terms energy: -150.933446 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.130 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -430.184455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.184455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.184455 (E_RNA) where: Base-Base interactions energy: -299.707 where: short stacking energy: -123.121 Base-Backbone interact. energy: 1.904 local terms energy: -132.381480 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -36.083 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -141.877340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.877340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.877340 (E_RNA) where: Base-Base interactions energy: -48.498 where: short stacking energy: -38.092 Base-Backbone interact. energy: -1.346 local terms energy: -92.033270 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -144.658225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.658225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.658225 (E_RNA) where: Base-Base interactions energy: -61.505 where: short stacking energy: -49.674 Base-Backbone interact. energy: -1.474 local terms energy: -81.678966 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: 1.322 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -592.647031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.647031 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.006 local terms energy: -169.666422 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -54.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -561.856131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856131 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.001 local terms energy: -167.675497 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -563.690228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.690228 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.129 local terms energy: -156.914859 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -571.181076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181076 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.233 local terms energy: -167.190291 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -539.392836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.392836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392836 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.053 local terms energy: -147.718550 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -547.566263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566263 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.575 local terms energy: -158.297085 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -525.780267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.780267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.780267 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.138 local terms energy: -140.368830 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -426.740377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.740377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.740377 (E_RNA) where: Base-Base interactions energy: -295.216 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.316 local terms energy: -131.208393 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -29.506 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -153.315381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.315381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.315381 (E_RNA) where: Base-Base interactions energy: -69.645 where: short stacking energy: -48.148 Base-Backbone interact. energy: 0.210 local terms energy: -83.880239 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -172.513009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.513009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.513009 (E_RNA) where: Base-Base interactions energy: -80.400 where: short stacking energy: -46.380 Base-Backbone interact. energy: -0.214 local terms energy: -92.149321 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: 3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -587.715170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715170 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.393 local terms energy: -164.888272 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -581.051883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.051883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.051883 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.011 local terms energy: -160.280259 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -52.495 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -566.887460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887460 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.001 local terms energy: -160.516054 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -566.534735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534735 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.002 local terms energy: -163.770265 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -551.855613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855613 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.003 local terms energy: -158.778591 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -541.253234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.253234 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.173 local terms energy: -156.044020 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -522.911993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.911993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.911993 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.789 local terms energy: -143.772840 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -43.670 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -424.980529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.980529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.980529 (E_RNA) where: Base-Base interactions energy: -288.978 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.206 local terms energy: -135.796365 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.439 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -130.444059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.444059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.444059 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -40.058 Base-Backbone interact. energy: 1.027 local terms energy: -89.658645 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -136.497193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.497193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.497193 (E_RNA) where: Base-Base interactions energy: -51.615 where: short stacking energy: -36.706 Base-Backbone interact. energy: -0.584 local terms energy: -84.298157 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -584.551144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551144 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.742 local terms energy: -165.616752 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -585.991015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.991015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991015 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.042 local terms energy: -171.784318 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -571.186060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186060 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.020 local terms energy: -162.321481 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -556.982284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.982284 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.030 local terms energy: -160.743309 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.984 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -547.699830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.699830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.699830 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.851 local terms energy: -146.769102 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.288 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -542.446227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.446227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446227 (E_RNA) where: Base-Base interactions energy: -387.225 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.003 local terms energy: -155.218486 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -533.082500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.082500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082500 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.002 local terms energy: -146.965330 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -416.314015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.314015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.314015 (E_RNA) where: Base-Base interactions energy: -284.983 where: short stacking energy: -110.885 Base-Backbone interact. energy: -0.091 local terms energy: -131.240384 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -131.127292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.127292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.127292 (E_RNA) where: Base-Base interactions energy: -53.371 where: short stacking energy: -48.426 Base-Backbone interact. energy: 0.222 local terms energy: -77.978612 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: 2.394 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: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -155.574827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.574827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.574827 (E_RNA) where: Base-Base interactions energy: -61.509 where: short stacking energy: -52.682 Base-Backbone interact. energy: -0.474 local terms energy: -93.591553 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -586.872976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.872976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.872976 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.009 local terms energy: -171.228577 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -53.069 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -582.228944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228944 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.082 local terms energy: -174.221356 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -570.363978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.363978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363978 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.014 local terms energy: -156.570150 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -545.150654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.150654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150654 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.063 local terms energy: -164.823322 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -557.682681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682681 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.002 local terms energy: -152.732117 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -553.476385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476385 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.539 local terms energy: -153.631776 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.403 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -542.233533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.233533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233533 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.002 local terms energy: -152.121114 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -452.649129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.649129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.649129 (E_RNA) where: Base-Base interactions energy: -306.189 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.199 local terms energy: -146.261139 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -36.525 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: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -151.210563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.210563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.210563 (E_RNA) where: Base-Base interactions energy: -54.607 where: short stacking energy: -34.745 Base-Backbone interact. energy: 0.429 local terms energy: -97.032591 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -2.587 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -129.876278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.876278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.876278 (E_RNA) where: Base-Base interactions energy: -51.640 where: short stacking energy: -28.379 Base-Backbone interact. energy: -1.402 local terms energy: -76.834630 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: 7.634 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -593.641859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641859 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.006 local terms energy: -165.546081 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -578.676573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.676573 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.001 local terms energy: -162.488134 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -52.116 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -569.366084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.366084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366084 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.123 local terms energy: -168.910415 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -560.429065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.429065 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.004 local terms energy: -157.666782 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.669 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -539.277984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.277984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.277984 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.181 local terms energy: -156.178998 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -542.236776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236776 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.156 local terms energy: -149.567412 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -517.204865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.204865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.204865 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.004 local terms energy: -147.951299 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -432.461030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.461030 (E_RNA) where: Base-Base interactions energy: -299.182 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.244 local terms energy: -133.034507 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -147.168185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.168185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.168185 (E_RNA) where: Base-Base interactions energy: -62.723 where: short stacking energy: -56.675 Base-Backbone interact. energy: -2.038 local terms energy: -82.407186 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -17.819 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: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -124.667148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.667148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.667148 (E_RNA) where: Base-Base interactions energy: -55.269 where: short stacking energy: -46.101 Base-Backbone interact. energy: -0.336 local terms energy: -69.062229 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -11.063 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -580.707751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.707751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707751 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.802 local terms energy: -164.512785 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -562.574414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.574414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574414 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.360 local terms energy: -167.849948 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.250 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -574.945233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.945233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945233 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.059 local terms energy: -170.146735 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -557.999737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999737 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.174 local terms energy: -159.201828 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -538.894482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.894482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.894482 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.009 local terms energy: -150.190299 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -529.261833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.261833 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.496 local terms energy: -147.072295 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -533.362563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.362563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.362563 (E_RNA) where: Base-Base interactions energy: -382.802 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.000 local terms energy: -150.560398 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -439.381740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.381740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.381740 (E_RNA) where: Base-Base interactions energy: -299.592 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.252 local terms energy: -139.537677 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -30.368 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -138.101295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.101295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.101295 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -39.579 Base-Backbone interact. energy: -0.473 local terms energy: -84.192530 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: 4.603 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -126.030498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.030498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.030498 (E_RNA) where: Base-Base interactions energy: -43.874 where: short stacking energy: -37.172 Base-Backbone interact. energy: -0.970 local terms energy: -81.186686 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: 6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -582.412663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412663 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.007 local terms energy: -162.946550 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -564.029522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029522 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.055 local terms energy: -152.862423 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -575.152060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152060 (E_RNA) where: Base-Base interactions energy: -411.432 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.001 local terms energy: -163.719027 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.170 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -574.934436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934436 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.000 local terms energy: -167.584809 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -541.529126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.529126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.529126 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.076 local terms energy: -150.804647 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.214 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: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -535.439280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.439280 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -153.370 Base-Backbone interact. energy: 0.219 local terms energy: -141.883624 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.272 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -537.362657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.362657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.362657 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.055 local terms energy: -152.341579 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -48.238 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -469.494905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.494905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.494905 (E_RNA) where: Base-Base interactions energy: -323.068 where: short stacking energy: -125.811 Base-Backbone interact. energy: 1.399 local terms energy: -147.825360 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -166.447557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.447557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.447557 (E_RNA) where: Base-Base interactions energy: -75.072 where: short stacking energy: -47.780 Base-Backbone interact. energy: 0.665 local terms energy: -92.041044 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: 2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -150.688601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.688601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.688601 (E_RNA) where: Base-Base interactions energy: -61.563 where: short stacking energy: -36.423 Base-Backbone interact. energy: -0.486 local terms energy: -88.639807 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: 2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -577.238531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.238531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238531 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.004 local terms energy: -161.214575 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -583.682469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682469 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.004 local terms energy: -164.324619 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -580.744621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744621 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.124 local terms energy: -166.006014 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -566.682537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682537 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.166 local terms energy: -161.399632 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -551.178320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.178320 (E_RNA) where: Base-Base interactions energy: -389.121 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.421 local terms energy: -161.635801 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.584 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: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -559.140396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140396 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.157 local terms energy: -156.692434 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -528.904096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.904096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.904096 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.017 local terms energy: -146.185784 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -471.430766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.430766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.430766 (E_RNA) where: Base-Base interactions energy: -334.767 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.717 local terms energy: -135.947718 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -38.031 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -161.888204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.888204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.888204 (E_RNA) where: Base-Base interactions energy: -72.657 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.560 local terms energy: -88.671036 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -3.731 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -134.933678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.933678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.933678 (E_RNA) where: Base-Base interactions energy: -53.978 where: short stacking energy: -49.717 Base-Backbone interact. energy: 2.116 local terms energy: -83.687413 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -575.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.893704 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.002 local terms energy: -157.054031 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -579.403942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.403942 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.082 local terms energy: -168.074038 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -572.694275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694275 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.265187 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -557.627342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.627342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.627342 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.036 local terms energy: -160.635406 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -564.911429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911429 (E_RNA) where: Base-Base interactions energy: -406.381 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.002 local terms energy: -159.622870 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.009 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: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -528.188376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.188376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.188376 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -148.878 Base-Backbone interact. energy: 0.504 local terms energy: -142.338200 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -526.232377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.232377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.232377 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.687 local terms energy: -141.306355 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -506.356559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.356559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.356559 (E_RNA) where: Base-Base interactions energy: -354.348 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.081 local terms energy: -151.927840 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.054 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -187.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.844557 (E_RNA) where: Base-Base interactions energy: -90.862 where: short stacking energy: -51.252 Base-Backbone interact. energy: -0.584 local terms energy: -96.398536 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -139.619164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.619164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.619164 (E_RNA) where: Base-Base interactions energy: -54.576 where: short stacking energy: -37.231 Base-Backbone interact. energy: -1.093 local terms energy: -83.950448 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -2.936 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: 385 Temperature: 0.900000 Total energy: -580.708954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.708954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708954 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.216 local terms energy: -163.377915 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -584.578102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578102 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.029 local terms energy: -174.575309 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -568.171968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.171968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.171968 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.003 local terms energy: -163.856579 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -571.415932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415932 (E_RNA) where: Base-Base interactions energy: -405.553 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.001 local terms energy: -166.400390 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.475 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: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -535.028453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.028453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.028453 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -154.773 Base-Backbone interact. energy: 1.917 local terms energy: -153.925798 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -534.963377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.963377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.963377 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.030 local terms energy: -142.792381 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -18.796 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -518.935852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.935852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.935852 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.352 local terms energy: -141.054150 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -509.765422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765422 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.002 local terms energy: -137.007176 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -153.746481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.746481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.746481 (E_RNA) where: Base-Base interactions energy: -69.743 where: short stacking energy: -38.403 Base-Backbone interact. energy: -0.829 local terms energy: -83.173799 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: 3.305 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: 385 Temperature: 1.350000 Total energy: -136.665973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.665973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.665973 (E_RNA) where: Base-Base interactions energy: -50.266 where: short stacking energy: -37.141 Base-Backbone interact. energy: -1.152 local terms energy: -85.576697 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: 3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -583.822263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822263 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.120 local terms energy: -161.765585 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -582.297507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.297507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297507 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.011 local terms energy: -176.480259 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -574.830844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.830844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830844 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.048 local terms energy: -157.272370 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.549 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: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -565.547805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.547805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.547805 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.291 local terms energy: -163.782003 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -25.325 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: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -549.880134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.880134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880134 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.507 local terms energy: -149.177897 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -527.270948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.270948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.270948 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.243 local terms energy: -142.161180 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -523.445631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.445631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.445631 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.070 local terms energy: -137.686984 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -510.932743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.932743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.932743 (E_RNA) where: Base-Base interactions energy: -377.470 where: short stacking energy: -143.301 Base-Backbone interact. energy: -0.170 local terms energy: -133.292113 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -149.964296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.964296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.964296 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -53.675 Base-Backbone interact. energy: -0.406 local terms energy: -85.560264 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -3.516 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -139.153910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.153910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.153910 (E_RNA) where: Base-Base interactions energy: -53.025 where: short stacking energy: -38.598 Base-Backbone interact. energy: 3.007 local terms energy: -89.640348 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: 0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -580.316254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316254 (E_RNA) where: Base-Base interactions energy: -412.185 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.122 local terms energy: -168.009659 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -28.039 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -586.571784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571784 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.001 local terms energy: -173.564447 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -575.473157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473157 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.004 local terms energy: -164.084244 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -554.643830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.643830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.643830 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.003 local terms energy: -158.432910 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -552.953020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953020 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.487 local terms energy: -157.606846 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.878 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -544.303557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303557 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.141 local terms energy: -152.263527 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -501.996305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.996305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.996305 (E_RNA) where: Base-Base interactions energy: -359.202 where: short stacking energy: -142.175 Base-Backbone interact. energy: 0.016 local terms energy: -142.810433 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -514.725111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.725111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725111 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -140.287 Base-Backbone interact. energy: -0.913 local terms energy: -139.993216 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -140.285096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.285096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.285096 (E_RNA) where: Base-Base interactions energy: -55.430 where: short stacking energy: -32.107 Base-Backbone interact. energy: -2.483 local terms energy: -82.371941 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: 5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -136.469521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.469521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.469521 (E_RNA) where: Base-Base interactions energy: -59.263 where: short stacking energy: -39.245 Base-Backbone interact. energy: -0.456 local terms energy: -76.750189 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -589.706554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706554 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.000 local terms energy: -177.677087 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -579.917268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.917268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917268 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.000 local terms energy: -173.473968 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.356 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -574.092713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.092713 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -166.841577 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -561.694875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.694875 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.003 local terms energy: -158.435767 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -536.412489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.412489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.412489 (E_RNA) where: Base-Base interactions energy: -381.711 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.283 local terms energy: -154.418836 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -538.917643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917643 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.298 local terms energy: -150.049433 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -511.512330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512330 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.173 local terms energy: -139.740960 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.862 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -514.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271238 (E_RNA) where: Base-Base interactions energy: -371.064 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.298 local terms energy: -142.908613 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -162.712920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.712920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.712920 (E_RNA) where: Base-Base interactions energy: -61.536 where: short stacking energy: -29.087 Base-Backbone interact. energy: 0.041 local terms energy: -101.217981 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: 0.298 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -128.316384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.316384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.316384 (E_RNA) where: Base-Base interactions energy: -54.196 where: short stacking energy: -48.954 Base-Backbone interact. energy: -1.049 local terms energy: -73.070892 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.952 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -593.187250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.187250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.187250 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.004 local terms energy: -176.839685 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -587.770147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770147 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.000 local terms energy: -167.844769 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -589.678916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.678916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678916 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -169.913040 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -49.659 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: -540.198530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.198530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.198530 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.036 local terms energy: -152.482307 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -566.841217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841217 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.419 local terms energy: -162.732977 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -536.554132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.554132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554132 (E_RNA) where: Base-Base interactions energy: -380.439 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.098 local terms energy: -156.016458 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.151 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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -538.275241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.275241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.275241 (E_RNA) where: Base-Base interactions energy: -390.347 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.127 local terms energy: -148.165251 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -521.091642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091642 (E_RNA) where: Base-Base interactions energy: -374.744 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.087 local terms energy: -146.260690 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.056 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -147.674538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.674538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.674538 (E_RNA) where: Base-Base interactions energy: -54.934 where: short stacking energy: -49.743 Base-Backbone interact. energy: -0.837 local terms energy: -91.903752 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: 7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -140.439904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.439904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.439904 (E_RNA) where: Base-Base interactions energy: -49.605 where: short stacking energy: -38.935 Base-Backbone interact. energy: -0.928 local terms energy: -89.907582 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: 2.976 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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -587.672627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672627 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.009 local terms energy: -161.812047 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -574.465647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465647 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.002 local terms energy: -154.822823 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -559.152248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152248 (E_RNA) where: Base-Base interactions energy: -399.175 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.757 local terms energy: -159.219752 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -566.848723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848723 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.000 local terms energy: -160.371086 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -547.155257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.155257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.155257 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.169 local terms energy: -150.396823 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -18.164 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: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -547.030590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.030590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.030590 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.011 local terms energy: -148.996043 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.046 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -541.981698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.981698 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -160.286 Base-Backbone interact. energy: 1.505 local terms energy: -153.462306 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.247 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -526.516988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.516988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.516988 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.022 local terms energy: -147.681597 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -150.784381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.784381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.784381 (E_RNA) where: Base-Base interactions energy: -63.892 where: short stacking energy: -44.972 Base-Backbone interact. energy: -0.327 local terms energy: -86.693641 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -136.611801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.611801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.611801 (E_RNA) where: Base-Base interactions energy: -61.383 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.515 local terms energy: -74.714279 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: 6.441 tors. eta vs tors. theta energy: -5.361 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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -592.480922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480922 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.469 local terms energy: -171.168054 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -587.630276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.630276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630276 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.157 local terms energy: -168.000846 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -574.417005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.417005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417005 (E_RNA) where: Base-Base interactions energy: -414.041 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.001 local terms energy: -160.375446 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -53.132 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -545.230732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.230732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230732 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.093 local terms energy: -149.240032 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -24.875 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -547.569108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569108 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.663 local terms energy: -151.666163 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.431 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -540.604865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.604865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.604865 (E_RNA) where: Base-Base interactions energy: -398.257 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.045 local terms energy: -142.303164 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.605 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -542.420005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.420005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420005 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.012 local terms energy: -154.537135 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.708 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -527.996191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.996191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996191 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.223 local terms energy: -130.943831 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -12.007 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -153.229440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.229440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.229440 (E_RNA) where: Base-Base interactions energy: -52.899 where: short stacking energy: -37.498 Base-Backbone interact. energy: 1.949 local terms energy: -102.279892 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -138.975454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.975454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.975454 (E_RNA) where: Base-Base interactions energy: -46.507 where: short stacking energy: -37.791 Base-Backbone interact. energy: -0.942 local terms energy: -91.527249 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -5.868 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -583.389476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.389476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389476 (E_RNA) where: Base-Base interactions energy: -412.478 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.241 local terms energy: -170.670597 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -27.535 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -579.342782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342782 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.317 local terms energy: -164.751429 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.210 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: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -574.588543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588543 (E_RNA) where: Base-Base interactions energy: -404.696 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.009 local terms energy: -169.883639 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -26.875 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: 392 Temperature: 1.050000 Total energy: -557.901619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.901619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.901619 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.007 local terms energy: -157.054090 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -562.423432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.423432 (E_RNA) where: Base-Base interactions energy: -392.930 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.097 local terms energy: -169.395657 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -522.245547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.245547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245547 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.167 local terms energy: -149.542562 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -43.056 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -551.125071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125071 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -159.239 Base-Backbone interact. energy: 0.014 local terms energy: -149.122709 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -518.096797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.096797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.096797 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.306 local terms energy: -136.135765 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -44.296 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: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -150.365435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.365435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.365435 (E_RNA) where: Base-Base interactions energy: -52.790 where: short stacking energy: -47.855 Base-Backbone interact. energy: -1.193 local terms energy: -96.382429 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -134.931615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.931615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.931615 (E_RNA) where: Base-Base interactions energy: -62.412 where: short stacking energy: -43.905 Base-Backbone interact. energy: -0.355 local terms energy: -72.164594 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: 7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -596.961047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961047 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.521 local terms energy: -171.127702 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -588.582461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.582461 (E_RNA) where: Base-Base interactions energy: -420.610 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.256 local terms energy: -167.716104 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -571.742790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742790 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.129 local terms energy: -162.165463 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -568.034616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034616 (E_RNA) where: Base-Base interactions energy: -407.552 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.196 local terms energy: -160.286975 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -553.034263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034263 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.004 local terms energy: -154.591639 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.455 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: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -554.622653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.622653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622653 (E_RNA) where: Base-Base interactions energy: -391.579 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.015 local terms energy: -163.028938 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -526.240117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.240117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.240117 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.008 local terms energy: -143.775124 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -525.643922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.643922 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.139 local terms energy: -154.313594 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -147.653004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.653004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.653004 (E_RNA) where: Base-Base interactions energy: -58.668 where: short stacking energy: -55.948 Base-Backbone interact. energy: -1.047 local terms energy: -87.938176 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -8.520 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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -139.441364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.441364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.441364 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -45.818 Base-Backbone interact. energy: -2.125 local terms energy: -87.569818 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: 1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -592.508900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508900 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.923 local terms energy: -175.050402 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -579.787748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787748 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.004 local terms energy: -164.260881 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -583.984803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.984803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984803 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.122 local terms energy: -166.617298 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -558.769808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.769808 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.098 local terms energy: -157.304342 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -25.280 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: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -566.378054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378054 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.018 local terms energy: -161.721233 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -552.000222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.000222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.000222 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.280 local terms energy: -150.103684 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.599 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -537.342079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342079 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.285 local terms energy: -139.794031 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -506.270793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.270793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270793 (E_RNA) where: Base-Base interactions energy: -360.345 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.128 local terms energy: -145.796944 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -150.353949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.353949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.353949 (E_RNA) where: Base-Base interactions energy: -53.902 where: short stacking energy: -45.806 Base-Backbone interact. energy: -0.256 local terms energy: -96.514344 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -140.350849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.350849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.350849 (E_RNA) where: Base-Base interactions energy: -58.614 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.759 local terms energy: -80.978145 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: 6.099 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -590.696545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696545 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.239 local terms energy: -170.099680 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -561.974251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.974251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974251 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.487 local terms energy: -160.832274 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -46.860 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -564.927387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927387 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.251 local terms energy: -163.103881 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -571.072203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072203 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.129 local terms energy: -162.577075 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -556.672942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672942 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.009 local terms energy: -156.466554 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -520.177660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.177660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.177660 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.016 local terms energy: -145.390402 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -535.847798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847798 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.002 local terms energy: -143.193701 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.839 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -533.709843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.709843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.709843 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.594 local terms energy: -149.311541 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.310 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -136.877820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.877820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.877820 (E_RNA) where: Base-Base interactions energy: -56.104 where: short stacking energy: -45.878 Base-Backbone interact. energy: -0.927 local terms energy: -79.846133 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: 3.024 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: 395 Temperature: 1.350000 Total energy: -133.294597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.294597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.294597 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -41.010 Base-Backbone interact. energy: 1.522 local terms energy: -86.812804 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -0.973 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -592.827995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827995 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.017 local terms energy: -172.736557 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -577.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269610 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.103 local terms energy: -166.961857 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -569.518232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.518232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518232 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.101 local terms energy: -156.611824 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.410 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -561.188579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188579 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.005 local terms energy: -161.330689 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -543.973774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973774 (E_RNA) where: Base-Base interactions energy: -379.106 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.101 local terms energy: -164.766433 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -26.712 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -539.231970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231970 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -140.845 Base-Backbone interact. energy: -1.170 local terms energy: -160.998462 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -544.492868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492868 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.023 local terms energy: -155.117182 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -26.758 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: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -543.337230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.337230 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.157 local terms energy: -144.074691 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -142.850291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.850291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.850291 (E_RNA) where: Base-Base interactions energy: -45.182 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.493 local terms energy: -97.174578 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: 1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -138.417687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.417687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.417687 (E_RNA) where: Base-Base interactions energy: -43.298 where: short stacking energy: -39.835 Base-Backbone interact. energy: -1.323 local terms energy: -93.797223 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -4.707 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -595.379208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.379208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379208 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.002 local terms energy: -178.370580 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -573.076982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076982 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.004 local terms energy: -160.892053 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.569 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -575.320196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.320196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320196 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.075 local terms energy: -167.976626 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -560.148503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.148503 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.165 local terms energy: -156.855617 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -540.351526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.351526 (E_RNA) where: Base-Base interactions energy: -384.486 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.003 local terms energy: -155.862415 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.342 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -539.578019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.578019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.578019 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.023 local terms energy: -146.610819 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -549.175253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175253 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.634 local terms energy: -155.041426 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -19.914 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: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -532.804746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.804746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.804746 (E_RNA) where: Base-Base interactions energy: -382.238 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.022 local terms energy: -150.545269 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -23.733 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -155.400650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.400650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.400650 (E_RNA) where: Base-Base interactions energy: -65.033 where: short stacking energy: -40.588 Base-Backbone interact. energy: 1.384 local terms energy: -91.751251 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -2.613 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: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -153.675380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.675380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.675380 (E_RNA) where: Base-Base interactions energy: -54.451 where: short stacking energy: -45.181 Base-Backbone interact. energy: -0.597 local terms energy: -98.628026 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -583.608540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608540 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.210 local terms energy: -163.363680 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -594.998912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.998912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998912 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.010 local terms energy: -179.600808 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -567.835453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.835453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835453 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.054 local terms energy: -166.048888 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -552.066580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.066580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066580 (E_RNA) where: Base-Base interactions energy: -401.047 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.256 local terms energy: -150.763661 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -543.749698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.749698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749698 (E_RNA) where: Base-Base interactions energy: -399.321 where: short stacking energy: -154.938 Base-Backbone interact. energy: 0.203 local terms energy: -145.976361 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -531.200752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200752 (E_RNA) where: Base-Base interactions energy: -372.999 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.554 local terms energy: -157.849912 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -539.970666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.970666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.970666 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.101 local terms energy: -155.335452 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -541.637509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.637509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637509 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -142.939 Base-Backbone interact. energy: 1.045 local terms energy: -151.934021 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -145.863861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.863861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.863861 (E_RNA) where: Base-Base interactions energy: -50.375 where: short stacking energy: -40.144 Base-Backbone interact. energy: -0.327 local terms energy: -95.161861 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -4.362 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: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -144.952599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.952599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.952599 (E_RNA) where: Base-Base interactions energy: -57.013 where: short stacking energy: -33.614 Base-Backbone interact. energy: -0.837 local terms energy: -87.102243 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 7.132 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: 399 Temperature: 0.900000 Total energy: -572.787255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787255 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.004 local terms energy: -168.797103 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.829 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -579.184331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.184331 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.000 local terms energy: -168.992454 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -571.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788524 (E_RNA) where: Base-Base interactions energy: -412.532 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.003 local terms energy: -159.253574 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -53.386 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -547.287072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.287072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287072 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.055 local terms energy: -158.202173 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -556.101732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.101732 (E_RNA) where: Base-Base interactions energy: -401.999 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.249 local terms energy: -153.853100 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -556.799530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799530 (E_RNA) where: Base-Base interactions energy: -401.074 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.027 local terms energy: -155.698403 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -530.737235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.737235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.737235 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.012 local terms energy: -149.132016 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -529.089551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.089551 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.041 local terms energy: -148.217078 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -49.195 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -138.163865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.163865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.163865 (E_RNA) where: Base-Base interactions energy: -54.677 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.437 local terms energy: -83.049145 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: 4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -150.031657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.031657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.031657 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -40.282 Base-Backbone interact. energy: 4.257 local terms energy: -94.142749 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -15.126 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: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -574.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670599 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.282 local terms energy: -163.162924 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -582.178970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.178970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.178970 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.123 local terms energy: -169.817877 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -555.946494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.946494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946494 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.052 local terms energy: -164.137734 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -22.933 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -558.493005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493005 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.011 local terms energy: -152.767149 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -555.387419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387419 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.089 local terms energy: -153.841347 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.169 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -552.460312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460312 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.005 local terms energy: -152.415861 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.426 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: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -539.884787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.884787 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.069 local terms energy: -159.940264 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -49.717 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -528.316721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.316721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.316721 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.086 local terms energy: -139.432702 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -146.318547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.318547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.318547 (E_RNA) where: Base-Base interactions energy: -55.774 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.887 local terms energy: -89.657457 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -143.499429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.499429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.499429 (E_RNA) where: Base-Base interactions energy: -53.922 where: short stacking energy: -50.213 Base-Backbone interact. energy: -2.245 local terms energy: -87.332614 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -574.659853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.659853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.659853 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.309 local terms energy: -171.763491 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -592.272344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272344 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.001 local terms energy: -160.623893 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -564.331608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331608 (E_RNA) where: Base-Base interactions energy: -397.560 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.104 local terms energy: -166.667546 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -567.658061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.658061 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.172 local terms energy: -159.774119 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.466 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -552.336549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.336549 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.141 local terms energy: -158.612140 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -532.359504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359504 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.542 local terms energy: -142.287998 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -522.710619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.710619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.710619 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.013 local terms energy: -134.589193 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.445 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -529.659739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659739 (E_RNA) where: Base-Base interactions energy: -379.833 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.606 local terms energy: -151.892031 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -153.941889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.941889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.941889 (E_RNA) where: Base-Base interactions energy: -65.074 where: short stacking energy: -47.009 Base-Backbone interact. energy: -2.433 local terms energy: -86.435090 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -152.643086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.643086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.643086 (E_RNA) where: Base-Base interactions energy: -55.633 where: short stacking energy: -48.065 Base-Backbone interact. energy: 0.080 local terms energy: -97.090055 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -600.997076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997076 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -172.826242 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -570.343534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343534 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.357 local terms energy: -167.382809 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -573.737330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737330 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.003 local terms energy: -160.441721 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.878 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -555.092538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.092538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.092538 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.095 local terms energy: -159.198303 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -536.363885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.363885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.363885 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.007 local terms energy: -142.222372 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -550.834690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.834690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834690 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.002 local terms energy: -153.698931 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -526.617812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.617812 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.042 local terms energy: -142.948303 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -506.103374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.103374 (E_RNA) where: Base-Base interactions energy: -360.920 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.286 local terms energy: -144.897419 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -151.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.994954 (E_RNA) where: Base-Base interactions energy: -66.097 where: short stacking energy: -32.730 Base-Backbone interact. energy: -0.122 local terms energy: -85.776033 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: 9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -141.683201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.683201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.683201 (E_RNA) where: Base-Base interactions energy: -59.121 where: short stacking energy: -28.951 Base-Backbone interact. energy: 1.003 local terms energy: -84.180473 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: 5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -601.527293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527293 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.001 local terms energy: -171.919963 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -581.532032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.532032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532032 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.405 local terms energy: -168.623051 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -565.537397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537397 (E_RNA) where: Base-Base interactions energy: -405.219 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.149 local terms energy: -160.566824 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -568.333000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333000 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -164.265 Base-Backbone interact. energy: 0.368 local terms energy: -152.778038 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -15.816 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -550.640379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640379 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.001 local terms energy: -158.054238 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.105 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -536.719612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.719612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.719612 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -150.592 Base-Backbone interact. energy: 0.220 local terms energy: -149.661350 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -46.120 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -538.575906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575906 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.267 local terms energy: -153.648276 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -18.885 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -510.223348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.223348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.223348 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -136.615 Base-Backbone interact. energy: -0.722 local terms energy: -150.191002 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.789 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -210.380574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.380574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.380574 (E_RNA) where: Base-Base interactions energy: -117.879 where: short stacking energy: -60.365 Base-Backbone interact. energy: -1.452 local terms energy: -91.457176 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -181.395567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.395567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.395567 (E_RNA) where: Base-Base interactions energy: -78.168 where: short stacking energy: -46.225 Base-Backbone interact. energy: -0.310 local terms energy: -102.917258 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -582.359012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359012 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.010 local terms energy: -163.154571 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -585.885378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885378 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.004 local terms energy: -161.508493 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -561.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732101 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.000 local terms energy: -157.809814 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.779 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -557.773321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.773321 (E_RNA) where: Base-Base interactions energy: -405.174 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.450 local terms energy: -152.149198 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -558.602000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.602000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602000 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.003 local terms energy: -160.797120 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -554.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787288 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.001 local terms energy: -166.850321 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -543.116630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116630 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.419 local terms energy: -154.431119 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.456 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -512.558661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.558661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.558661 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.014 local terms energy: -143.884854 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -19.551 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: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -223.725260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.725260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.725260 (E_RNA) where: Base-Base interactions energy: -140.707 where: short stacking energy: -69.028 Base-Backbone interact. energy: 3.077 local terms energy: -86.094836 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -209.666344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.666344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.666344 (E_RNA) where: Base-Base interactions energy: -112.681 where: short stacking energy: -67.364 Base-Backbone interact. energy: 1.298 local terms energy: -98.282637 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -594.760263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760263 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -166.207063 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -580.481273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.481273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481273 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.001 local terms energy: -163.811197 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -566.050850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050850 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.225 local terms energy: -164.211526 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -558.857945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857945 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.587 local terms energy: -154.996421 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -545.859945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.859945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.859945 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -154.604 Base-Backbone interact. energy: 0.594 local terms energy: -143.097774 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.811 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -549.989431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989431 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.001 local terms energy: -160.464634 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -528.143584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143584 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -147.207 Base-Backbone interact. energy: 0.151 local terms energy: -150.060985 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -511.815236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.815236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.815236 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.120 local terms energy: -135.662486 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -217.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.352437 (E_RNA) where: Base-Base interactions energy: -121.977 where: short stacking energy: -60.356 Base-Backbone interact. energy: -0.328 local terms energy: -95.047378 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -197.296440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.296440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.296440 (E_RNA) where: Base-Base interactions energy: -90.271 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.235 local terms energy: -107.424920 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -588.660526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660526 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.280 local terms energy: -167.684422 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -28.284 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -581.957308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957308 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.042 local terms energy: -158.324180 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.498 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: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -578.251439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251439 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.001 local terms energy: -160.431123 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -567.811699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811699 (E_RNA) where: Base-Base interactions energy: -412.068 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.004 local terms energy: -155.740113 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.192 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -530.726869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.726869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.726869 (E_RNA) where: Base-Base interactions energy: -379.336 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.017 local terms energy: -152.561854 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -548.612010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612010 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.029 local terms energy: -159.919164 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.587 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: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -538.090216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.090216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.090216 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.179 local terms energy: -136.881292 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.207 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: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -525.297201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.297201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297201 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -151.294 Base-Backbone interact. energy: 2.083 local terms energy: -145.163497 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -213.951840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.951840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.951840 (E_RNA) where: Base-Base interactions energy: -127.173 where: short stacking energy: -72.240 Base-Backbone interact. energy: 2.575 local terms energy: -89.352874 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -3.305 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: 406 Temperature: 1.350000 Total energy: -188.439360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.439360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.439360 (E_RNA) where: Base-Base interactions energy: -91.989 where: short stacking energy: -45.378 Base-Backbone interact. energy: -0.348 local terms energy: -96.973805 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -577.280463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.280463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280463 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.002 local terms energy: -162.297742 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -572.525483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525483 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.025 local terms energy: -164.134556 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -574.073944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073944 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.014 local terms energy: -165.378463 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -51.796 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -553.003066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.003066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003066 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.245 local terms energy: -159.117878 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -556.786076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.786076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786076 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.004 local terms energy: -159.027499 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -542.316823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316823 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.001 local terms energy: -160.889721 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -26.314 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: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -531.193386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.193386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.193386 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.012 local terms energy: -126.302192 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.246 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: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -529.206928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.206928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.206928 (E_RNA) where: Base-Base interactions energy: -385.425 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.043 local terms energy: -143.767624 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.492 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: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -203.883374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.883374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.883374 (E_RNA) where: Base-Base interactions energy: -120.039 where: short stacking energy: -56.304 Base-Backbone interact. energy: 0.400 local terms energy: -84.446668 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -161.859338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.859338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.859338 (E_RNA) where: Base-Base interactions energy: -75.055 where: short stacking energy: -48.863 Base-Backbone interact. energy: 0.681 local terms energy: -87.485325 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -594.724015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724015 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.576 local terms energy: -172.629471 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -582.372786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372786 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.370 local terms energy: -157.068074 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -585.725512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725512 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.414 local terms energy: -167.057003 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -541.612242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.612242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612242 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.043 local terms energy: -152.528118 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -549.751265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751265 (E_RNA) where: Base-Base interactions energy: -401.592 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.003 local terms energy: -148.156705 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.300 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: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -539.514808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.514808 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -155.552 Base-Backbone interact. energy: 0.359 local terms energy: -142.734549 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -15.771 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: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -546.077092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.077092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077092 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.043 local terms energy: -155.184517 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -522.602860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.602860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.602860 (E_RNA) where: Base-Base interactions energy: -377.310 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.013 local terms energy: -146.005885 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -283.142699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.142699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.142699 (E_RNA) where: Base-Base interactions energy: -171.933 where: short stacking energy: -80.662 Base-Backbone interact. energy: 3.285 local terms energy: -114.494791 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -139.081158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.081158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.081158 (E_RNA) where: Base-Base interactions energy: -64.577 where: short stacking energy: -49.479 Base-Backbone interact. energy: -0.995 local terms energy: -73.509207 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -592.756665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756665 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.076 local terms energy: -168.861893 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -579.648241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648241 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.026 local terms energy: -166.543943 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -573.934345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934345 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.053 local terms energy: -164.612758 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -569.017825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017825 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.126 local terms energy: -162.074662 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -526.546233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.546233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.546233 (E_RNA) where: Base-Base interactions energy: -382.406 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.145 local terms energy: -143.995728 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -550.994360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.994360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.994360 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -153.448 Base-Backbone interact. energy: 1.713 local terms energy: -149.316538 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -534.684023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.684023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.684023 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -144.418 Base-Backbone interact. energy: -0.318 local terms energy: -143.684319 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.886 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -518.454558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454558 (E_RNA) where: Base-Base interactions energy: -369.765 where: short stacking energy: -139.916 Base-Backbone interact. energy: 0.099 local terms energy: -148.788444 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -322.881654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.881654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.881654 (E_RNA) where: Base-Base interactions energy: -204.402 where: short stacking energy: -80.471 Base-Backbone interact. energy: 0.330 local terms energy: -118.809478 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -149.155568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.155568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.155568 (E_RNA) where: Base-Base interactions energy: -59.685 where: short stacking energy: -53.269 Base-Backbone interact. energy: -0.809 local terms energy: -88.660847 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -583.724955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724955 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.004 local terms energy: -158.317369 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -583.839182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839182 (E_RNA) where: Base-Base interactions energy: -411.399 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.014 local terms energy: -172.426569 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -585.932154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932154 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.003 local terms energy: -161.816703 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -573.908265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.908265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908265 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.002 local terms energy: -161.206299 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -537.653242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653242 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -153.440 Base-Backbone interact. energy: -1.012 local terms energy: -143.546108 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -532.403002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.403002 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.063 local terms energy: -149.344868 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.521 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: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -536.680226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.680226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.680226 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.166 local terms energy: -156.868372 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -527.045666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.045666 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.003 local terms energy: -142.508048 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -316.686856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.686856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.686856 (E_RNA) where: Base-Base interactions energy: -212.126 where: short stacking energy: -92.117 Base-Backbone interact. energy: 0.709 local terms energy: -105.478904 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -134.380134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.380134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.380134 (E_RNA) where: Base-Base interactions energy: -41.506 where: short stacking energy: -38.409 Base-Backbone interact. energy: 0.241 local terms energy: -93.233542 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -585.479523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479523 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.031 local terms energy: -174.144503 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -25.313 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -579.096066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.096066 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.006 local terms energy: -168.984466 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.524 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: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -575.705092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705092 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.129 local terms energy: -166.141567 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -567.541293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541293 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.013 local terms energy: -170.825701 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.297 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: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -542.207004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.207004 (E_RNA) where: Base-Base interactions energy: -389.614 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.102 local terms energy: -152.490971 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -46.470 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -559.975157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.975157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975157 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.048 local terms energy: -162.364004 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -514.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303423 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.477 local terms energy: -140.041166 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -512.742922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.742922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742922 (E_RNA) where: Base-Base interactions energy: -370.368 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.133 local terms energy: -142.617694 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -312.578756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.578756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.578756 (E_RNA) where: Base-Base interactions energy: -196.641 where: short stacking energy: -73.192 Base-Backbone interact. energy: 0.817 local terms energy: -116.754163 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -140.456412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.456412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.456412 (E_RNA) where: Base-Base interactions energy: -49.642 where: short stacking energy: -46.682 Base-Backbone interact. energy: -0.275 local terms energy: -90.539099 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -587.431770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.431770 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.013 local terms energy: -163.888135 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.059 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -590.585630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585630 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.000 local terms energy: -162.483487 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -582.378480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378480 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.476 local terms energy: -177.361100 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -578.782688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782688 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.027 local terms energy: -160.618039 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -53.830 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -539.565669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.565669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.565669 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.188 local terms energy: -152.329174 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.741 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: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -548.122403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122403 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.024 local terms energy: -158.829440 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -532.012615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.012615 (E_RNA) where: Base-Base interactions energy: -374.849 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.215 local terms energy: -158.889638 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -19.469 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: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -508.217703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.217703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.217703 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.195 local terms energy: -135.381563 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -312.148520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.148520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.148520 (E_RNA) where: Base-Base interactions energy: -196.627 where: short stacking energy: -86.592 Base-Backbone interact. energy: -1.320 local terms energy: -114.201892 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -148.148141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.148141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.148141 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -40.198 Base-Backbone interact. energy: 1.495 local terms energy: -85.947419 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: 3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -570.159524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159524 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.841 local terms energy: -161.174332 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -22.612 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -572.205457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.205457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.205457 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.290 local terms energy: -166.809687 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -579.717210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.717210 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.002 local terms energy: -169.922264 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -560.409584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409584 (E_RNA) where: Base-Base interactions energy: -398.993 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.001 local terms energy: -161.415008 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -46.445 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -551.232084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.232084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232084 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.003 local terms energy: -158.670006 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -545.607613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.607613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.607613 (E_RNA) where: Base-Base interactions energy: -395.130 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.040 local terms energy: -150.634726 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -535.502794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.502794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502794 (E_RNA) where: Base-Base interactions energy: -382.127 where: short stacking energy: -149.683 Base-Backbone interact. energy: -0.273 local terms energy: -154.230573 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -20.949 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: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -526.728107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.728107 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.233 local terms energy: -146.579671 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -41.436 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -319.855951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.855951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.855951 (E_RNA) where: Base-Base interactions energy: -213.291 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.351 local terms energy: -106.214785 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -13.629 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -122.846774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.846774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.846774 (E_RNA) where: Base-Base interactions energy: -34.623 where: short stacking energy: -33.274 Base-Backbone interact. energy: -1.317 local terms energy: -86.906850 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -589.258330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258330 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.017 local terms energy: -169.639246 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -583.489705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489705 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.010 local terms energy: -165.979661 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.194 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -575.647440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.647440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647440 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.916138 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -54.201 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -573.525243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525243 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.247 local terms energy: -165.504335 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -545.060160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.060160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060160 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.019 local terms energy: -160.765306 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -46.499 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -558.010638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010638 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.003 local terms energy: -154.917102 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.420 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -542.422921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.422921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.422921 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.587 local terms energy: -157.825749 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -528.744372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.744372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744372 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.177 local terms energy: -144.087562 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -312.479302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.479302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.479302 (E_RNA) where: Base-Base interactions energy: -202.622 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.434 local terms energy: -109.423007 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -143.173118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.173118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.173118 (E_RNA) where: Base-Base interactions energy: -45.255 where: short stacking energy: -30.799 Base-Backbone interact. energy: -0.627 local terms energy: -97.291028 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -580.018040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.018040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018040 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.323 local terms energy: -160.079212 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.973 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -583.720812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.720812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.720812 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.001 local terms energy: -172.564019 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -569.896978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896978 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.002 local terms energy: -160.430276 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -556.547316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547316 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.328 local terms energy: -154.038727 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.055 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -548.079081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.079081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.079081 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -154.369 Base-Backbone interact. energy: -0.467 local terms energy: -152.930172 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.012 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -543.278219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.278219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278219 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.124 local terms energy: -153.771520 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -546.845893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.845893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.845893 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.006 local terms energy: -150.022355 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -535.961343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.961343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961343 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.127 local terms energy: -156.670587 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.072 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: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -306.897106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.897106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.897106 (E_RNA) where: Base-Base interactions energy: -202.793 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.762 local terms energy: -103.342716 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -16.478 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -130.193640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.193640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.193640 (E_RNA) where: Base-Base interactions energy: -51.366 where: short stacking energy: -39.323 Base-Backbone interact. energy: -0.538 local terms energy: -78.289962 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -590.059664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059664 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.001 local terms energy: -177.534432 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -26.655 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -581.096544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096544 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -166.175814 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -576.688774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.688774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688774 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.001 local terms energy: -159.840754 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -561.421263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.421263 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.595 local terms energy: -150.907828 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -46.298 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -546.689352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.689352 (E_RNA) where: Base-Base interactions energy: -399.345 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.003 local terms energy: -151.582128 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -537.750240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.750240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.750240 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.288 local terms energy: -152.913761 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -547.281494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.281494 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.004 local terms energy: -149.516324 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -511.520656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.520656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.520656 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.034 local terms energy: -143.996942 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -296.267563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.267563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.267563 (E_RNA) where: Base-Base interactions energy: -188.948 where: short stacking energy: -74.299 Base-Backbone interact. energy: -2.362 local terms energy: -107.531868 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -135.083788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.083788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.083788 (E_RNA) where: Base-Base interactions energy: -55.446 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.705 local terms energy: -78.932906 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: 4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -603.556823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.556823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556823 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.002 local terms energy: -173.674003 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -53.182 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: 417 Temperature: 0.950000 Total energy: -586.767297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767297 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.001 local terms energy: -166.654499 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -572.937289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.937289 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.001 local terms energy: -172.780529 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -556.338747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338747 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.275 local terms energy: -147.636845 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -545.619334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619334 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.051 local terms energy: -157.444832 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.357 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -550.771312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771312 (E_RNA) where: Base-Base interactions energy: -393.707 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.002 local terms energy: -157.062262 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.136 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -531.842522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.842522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842522 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.042 local terms energy: -145.868405 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -540.417711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417711 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -141.711 Base-Backbone interact. energy: 1.345 local terms energy: -161.701719 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -304.518198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.518198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.518198 (E_RNA) where: Base-Base interactions energy: -208.983 where: short stacking energy: -77.252 Base-Backbone interact. energy: -2.642 local terms energy: -92.893424 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -129.383628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.383628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.383628 (E_RNA) where: Base-Base interactions energy: -46.828 where: short stacking energy: -39.355 Base-Backbone interact. energy: -1.737 local terms energy: -80.818982 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -594.616889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616889 (E_RNA) where: Base-Base interactions energy: -418.765 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.002 local terms energy: -175.850037 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -586.677026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.677026 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.001 local terms energy: -175.315034 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -572.214814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.214814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.214814 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.006 local terms energy: -158.533871 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -556.207281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.207281 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.175 local terms energy: -163.225106 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -553.361760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.361760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361760 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.976 local terms energy: -150.466857 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -539.200723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.200723 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.003 local terms energy: -153.950538 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -515.748813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.748813 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.888 local terms energy: -153.190160 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -517.976162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.976162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.976162 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -148.054 Base-Backbone interact. energy: 1.063 local terms energy: -145.464806 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -326.652770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.652770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.652770 (E_RNA) where: Base-Base interactions energy: -218.296 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.794 local terms energy: -107.562425 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -141.840455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.840455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.840455 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -27.018 Base-Backbone interact. energy: 0.140 local terms energy: -95.310375 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -2.337 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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -596.321210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321210 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.220 local terms energy: -178.584766 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -589.018301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018301 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.011 local terms energy: -172.817201 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -575.900373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900373 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.005 local terms energy: -163.087442 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -50.453 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: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -551.875489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875489 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.153 local terms energy: -166.432001 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.187 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: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -569.101043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101043 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.001 local terms energy: -164.666778 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -532.946498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.946498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946498 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.112 local terms energy: -155.583774 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -43.968 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -530.093152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.093152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.093152 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.008 local terms energy: -149.591146 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -527.045785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.045785 (E_RNA) where: Base-Base interactions energy: -387.184 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.002 local terms energy: -141.455813 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -341.316243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.316243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.316243 (E_RNA) where: Base-Base interactions energy: -230.198 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.752 local terms energy: -110.366061 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -135.725419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.725419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.725419 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -39.616 Base-Backbone interact. energy: 1.458 local terms energy: -89.866540 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -598.141989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.141989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141989 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.002 local terms energy: -177.419083 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -595.740282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740282 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -170.204728 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -574.366952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366952 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.512 local terms energy: -171.310167 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -51.872 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -554.957628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.957628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.957628 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.001 local terms energy: -160.713787 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -557.388168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.388168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388168 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.001 local terms energy: -155.520789 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -50.822 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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -525.876497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.876497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.876497 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.010 local terms energy: -148.078114 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -17.075 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -515.208823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.208823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.208823 (E_RNA) where: Base-Base interactions energy: -377.802 where: short stacking energy: -143.122 Base-Backbone interact. energy: 1.665 local terms energy: -139.071876 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -529.913340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.913340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.913340 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.021 local terms energy: -146.338456 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -352.888640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.888640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.888640 (E_RNA) where: Base-Base interactions energy: -248.604 where: short stacking energy: -104.681 Base-Backbone interact. energy: 1.025 local terms energy: -105.309877 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -130.995197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.995197 (E_RNA) where: Base-Base interactions energy: -47.969 where: short stacking energy: -46.161 Base-Backbone interact. energy: 0.592 local terms energy: -84.595137 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -584.105049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105049 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.579 local terms energy: -175.378115 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -574.820241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820241 (E_RNA) where: Base-Base interactions energy: -413.871 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.005 local terms energy: -160.943716 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -563.047495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047495 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.009 local terms energy: -158.477914 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -566.973551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.973551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973551 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.006 local terms energy: -169.131049 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -25.272 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -547.105030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105030 (E_RNA) where: Base-Base interactions energy: -399.416 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.286 local terms energy: -149.112937 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -526.797873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797873 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.425 local terms energy: -150.497566 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -519.917603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.917603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.917603 (E_RNA) where: Base-Base interactions energy: -370.281 where: short stacking energy: -147.563 Base-Backbone interact. energy: 1.877 local terms energy: -152.081866 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -494.903791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.903791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903791 (E_RNA) where: Base-Base interactions energy: -347.092 where: short stacking energy: -130.386 Base-Backbone interact. energy: 0.092 local terms energy: -147.904302 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -41.504 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: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -355.208582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.208582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.208582 (E_RNA) where: Base-Base interactions energy: -228.206 where: short stacking energy: -100.070 Base-Backbone interact. energy: -0.162 local terms energy: -126.840878 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -20.259 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -136.267016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.267016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.267016 (E_RNA) where: Base-Base interactions energy: -57.738 where: short stacking energy: -26.865 Base-Backbone interact. energy: 1.558 local terms energy: -80.087450 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -582.359078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.359078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.359078 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.004 local terms energy: -168.527680 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -47.795 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -594.672657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.672657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672657 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.016 local terms energy: -171.960646 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -569.179949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.179949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.179949 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.266 local terms energy: -155.558123 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -52.695 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: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -580.242219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242219 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.003 local terms energy: -163.670093 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -27.482 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -555.031868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031868 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.001 local terms energy: -155.272002 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -513.026119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.026119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026119 (E_RNA) where: Base-Base interactions energy: -374.962 where: short stacking energy: -143.956 Base-Backbone interact. energy: 2.226 local terms energy: -140.289364 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.496 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -514.085890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.085890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.085890 (E_RNA) where: Base-Base interactions energy: -367.328 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.257 local terms energy: -147.714829 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -525.692815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.692815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.692815 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.043 local terms energy: -151.283637 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -358.552956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.552956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552956 (E_RNA) where: Base-Base interactions energy: -231.150 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.702 local terms energy: -126.700485 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -140.305003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.305003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.305003 (E_RNA) where: Base-Base interactions energy: -52.432 where: short stacking energy: -40.423 Base-Backbone interact. energy: 2.983 local terms energy: -90.855756 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: 3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -584.121517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121517 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -162.805 Base-Backbone interact. energy: -1.159 local terms energy: -167.297899 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -53.035 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -579.573769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.573769 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.001 local terms energy: -167.170116 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.805 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -566.971730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.971730 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.002 local terms energy: -155.719651 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.637 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -568.807517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807517 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.003 local terms energy: -164.289204 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -561.561497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561497 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.002 local terms energy: -158.857722 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -544.388228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.388228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.388228 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.011 local terms energy: -158.936437 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -515.755693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.755693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.755693 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.012 local terms energy: -149.426095 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -489.818037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.818037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818037 (E_RNA) where: Base-Base interactions energy: -341.119 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.212 local terms energy: -148.486925 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -358.620222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.620222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.620222 (E_RNA) where: Base-Base interactions energy: -227.272 where: short stacking energy: -102.252 Base-Backbone interact. energy: -1.119 local terms energy: -130.228978 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -144.622518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.622518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.622518 (E_RNA) where: Base-Base interactions energy: -65.920 where: short stacking energy: -39.849 Base-Backbone interact. energy: -0.156 local terms energy: -80.553730 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -582.414377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.414377 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.005 local terms energy: -163.464226 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -574.708185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708185 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.797 local terms energy: -171.812456 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -577.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214559 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.157 local terms energy: -160.154525 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -562.472148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.472148 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -149.811 Base-Backbone interact. energy: 0.800 local terms energy: -165.165589 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.208 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: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -539.234427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.234427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.234427 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.389 local terms energy: -139.816047 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -520.891631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.891631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.891631 (E_RNA) where: Base-Base interactions energy: -376.943 where: short stacking energy: -143.450 Base-Backbone interact. energy: -0.023 local terms energy: -144.169434 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.523 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: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -514.021138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.021138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021138 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.140 local terms energy: -142.996564 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -440.852370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.852370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.852370 (E_RNA) where: Base-Base interactions energy: -306.004 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.491 local terms energy: -134.357163 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -324.141324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.141324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.141324 (E_RNA) where: Base-Base interactions energy: -204.725 where: short stacking energy: -83.302 Base-Backbone interact. energy: -0.581 local terms energy: -119.714975 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -119.126813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.126813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.126813 (E_RNA) where: Base-Base interactions energy: -44.146 where: short stacking energy: -29.127 Base-Backbone interact. energy: -0.582 local terms energy: -74.697821 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: 2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -587.341870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341870 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.007 local terms energy: -174.397301 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -575.228871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.228871 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.879 local terms energy: -167.139708 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -572.781325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781325 (E_RNA) where: Base-Base interactions energy: -406.918 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.294 local terms energy: -165.568480 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -572.327516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.327516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327516 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.043 local terms energy: -168.783183 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.249 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -554.482028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.482028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.482028 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.081 local terms energy: -159.625374 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -527.078610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.078610 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.547 local terms energy: -147.947594 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -14.057 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: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -515.008602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.008602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.008602 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.100 local terms energy: -137.058538 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -481.567821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.567821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567821 (E_RNA) where: Base-Base interactions energy: -355.440 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.413 local terms energy: -125.714904 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -308.951429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.951429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.951429 (E_RNA) where: Base-Base interactions energy: -189.257 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.187 local terms energy: -119.508059 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -19.304 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -131.358706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.358706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.358706 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -28.301 Base-Backbone interact. energy: -1.563 local terms energy: -81.552237 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -579.211465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211465 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.816 local terms energy: -167.922042 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.726 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -573.385504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.385504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385504 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -158.030 Base-Backbone interact. energy: 0.203 local terms energy: -167.287194 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -568.104611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104611 (E_RNA) where: Base-Base interactions energy: -403.882 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.000 local terms energy: -164.222714 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.857 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -561.807375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807375 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.043 local terms energy: -159.763492 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.513 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -563.152569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152569 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.002 local terms energy: -155.956422 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -25.241 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: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -533.256351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256351 (E_RNA) where: Base-Base interactions energy: -384.679 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.004 local terms energy: -149.054663 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -467.145970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.145970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.145970 (E_RNA) where: Base-Base interactions energy: -339.189 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.100 local terms energy: -127.856612 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -518.080116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080116 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.323 local terms energy: -143.346784 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -43.209 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -325.739896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.739896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.739896 (E_RNA) where: Base-Base interactions energy: -207.301 where: short stacking energy: -92.348 Base-Backbone interact. energy: 0.817 local terms energy: -119.255665 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -19.695 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -120.138739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.138739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.138739 (E_RNA) where: Base-Base interactions energy: -37.418 where: short stacking energy: -30.287 Base-Backbone interact. energy: -1.156 local terms energy: -81.564806 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -586.252376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252376 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.006 local terms energy: -164.713691 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -588.613215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613215 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.001 local terms energy: -168.792090 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -579.134608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.134608 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.511 local terms energy: -170.934198 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -576.947829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.947829 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.000 local terms energy: -168.139577 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.431 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -551.794743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.794743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.794743 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.443 local terms energy: -147.304176 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -542.156410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.156410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156410 (E_RNA) where: Base-Base interactions energy: -391.600 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.044 local terms energy: -151.217025 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -471.734694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.734694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.734694 (E_RNA) where: Base-Base interactions energy: -339.067 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.307 local terms energy: -132.431722 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -525.179640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.179640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.179640 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.022 local terms energy: -136.249376 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -306.862849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.862849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.862849 (E_RNA) where: Base-Base interactions energy: -182.747 where: short stacking energy: -73.314 Base-Backbone interact. energy: -0.011 local terms energy: -124.104878 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -136.221607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.221607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.221607 (E_RNA) where: Base-Base interactions energy: -55.473 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.397 local terms energy: -80.351048 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -593.213273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.213273 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.012 local terms energy: -169.044621 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -581.548137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548137 (E_RNA) where: Base-Base interactions energy: -418.171 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.001 local terms energy: -163.375471 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -576.461568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.461568 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -167.364 Base-Backbone interact. energy: -1.333 local terms energy: -159.212706 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.748 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -565.165251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165251 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.239 local terms energy: -161.457357 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -566.316269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.316269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316269 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.005 local terms energy: -162.265520 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -548.009374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009374 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -161.164 Base-Backbone interact. energy: 0.269 local terms energy: -135.675967 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -506.975534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975534 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.620 local terms energy: -128.153745 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -452.567005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.567005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.567005 (E_RNA) where: Base-Base interactions energy: -321.221 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.076 local terms energy: -131.269694 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -322.748602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.748602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.748602 (E_RNA) where: Base-Base interactions energy: -205.740 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.053 local terms energy: -116.955556 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -130.640055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.640055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.640055 (E_RNA) where: Base-Base interactions energy: -51.067 where: short stacking energy: -49.317 Base-Backbone interact. energy: 0.159 local terms energy: -79.731683 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -585.683593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683593 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -161.965 Base-Backbone interact. energy: 0.919 local terms energy: -161.300624 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -23.463 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -573.863176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.863176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.863176 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.118 local terms energy: -170.168547 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -572.460497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460497 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.005 local terms energy: -170.223550 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -576.621671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621671 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.000 local terms energy: -167.209606 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.723 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: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -547.606898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.606898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.606898 (E_RNA) where: Base-Base interactions energy: -391.334 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.022 local terms energy: -156.250812 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.109 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -552.327751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.327751 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.003 local terms energy: -153.072599 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -527.120869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.120869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.120869 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -144.307 Base-Backbone interact. energy: 0.666 local terms energy: -152.288363 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.426 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: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -428.118412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.118412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.118412 (E_RNA) where: Base-Base interactions energy: -311.703 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.984 local terms energy: -115.431319 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -326.573564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.573564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.573564 (E_RNA) where: Base-Base interactions energy: -208.553 where: short stacking energy: -91.321 Base-Backbone interact. energy: -1.602 local terms energy: -116.419328 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -124.289622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.289622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.289622 (E_RNA) where: Base-Base interactions energy: -47.094 where: short stacking energy: -33.987 Base-Backbone interact. energy: 0.002 local terms energy: -77.197432 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: 4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -584.570088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570088 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.027 local terms energy: -170.977982 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -20.373 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -580.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404043 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.042 local terms energy: -170.531514 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -576.115437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115437 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.124 local terms energy: -161.786655 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -552.641197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.641197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641197 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.678 local terms energy: -156.374092 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.138 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -555.715413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.715413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715413 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.007 local terms energy: -163.759907 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -539.412463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.412463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.412463 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.176 local terms energy: -150.265292 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.423 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -532.128099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.128099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.128099 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.034 local terms energy: -149.456023 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -14.791 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: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -443.136391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.136391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.136391 (E_RNA) where: Base-Base interactions energy: -319.158 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.330 local terms energy: -123.648680 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -341.202632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.202632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.202632 (E_RNA) where: Base-Base interactions energy: -228.753 where: short stacking energy: -97.448 Base-Backbone interact. energy: -1.684 local terms energy: -110.764982 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -16.860 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -138.427802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.427802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.427802 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -37.587 Base-Backbone interact. energy: 0.723 local terms energy: -100.641143 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -0.900 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -590.342958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342958 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -159.839 Base-Backbone interact. energy: 0.116 local terms energy: -173.135048 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -576.700881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700881 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.000 local terms energy: -160.571211 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.093 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -580.595983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.595983 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.130 local terms energy: -163.208884 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -562.955747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.955747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.955747 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.887 local terms energy: -161.431399 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.434 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -556.799556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799556 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.002 local terms energy: -159.410208 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -535.408515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408515 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.004 local terms energy: -145.495477 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -528.793695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.793695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793695 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -143.002 Base-Backbone interact. energy: 0.803 local terms energy: -148.956561 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -413.793966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.793966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.793966 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -107.384 Base-Backbone interact. energy: -0.820 local terms energy: -118.851816 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -349.516457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.516457 (E_RNA) where: Base-Base interactions energy: -227.740 where: short stacking energy: -97.394 Base-Backbone interact. energy: -1.032 local terms energy: -120.743700 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -125.728672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.728672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.728672 (E_RNA) where: Base-Base interactions energy: -42.001 where: short stacking energy: -25.362 Base-Backbone interact. energy: 0.478 local terms energy: -84.205931 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -593.029735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.029735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029735 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.087 local terms energy: -176.557032 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -571.200200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200200 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.005 local terms energy: -163.526802 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -582.696880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696880 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.280 local terms energy: -174.272674 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -52.264 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: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -552.768719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768719 (E_RNA) where: Base-Base interactions energy: -393.987 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.021 local terms energy: -158.761189 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -558.112775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.112775 (E_RNA) where: Base-Base interactions energy: -399.375 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.043 local terms energy: -158.695133 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -540.549513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.549513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549513 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.002 local terms energy: -156.372563 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -526.601567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.601567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.601567 (E_RNA) where: Base-Base interactions energy: -379.380 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.142 local terms energy: -147.079686 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.647 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -410.969635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.969635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.969635 (E_RNA) where: Base-Base interactions energy: -278.241 where: short stacking energy: -105.110 Base-Backbone interact. energy: 1.641 local terms energy: -134.370122 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -338.308079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.308079 (E_RNA) where: Base-Base interactions energy: -228.133 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.581 local terms energy: -109.593898 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -140.456313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.456313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.456313 (E_RNA) where: Base-Base interactions energy: -62.438 where: short stacking energy: -49.040 Base-Backbone interact. energy: -0.133 local terms energy: -77.885419 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -586.197781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197781 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -166.645 Base-Backbone interact. energy: 0.060 local terms energy: -163.559757 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -24.870 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: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -589.197797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197797 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -173.786 Base-Backbone interact. energy: -0.006 local terms energy: -166.496116 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.314 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: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -578.368443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368443 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.420 local terms energy: -158.826274 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.357 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -559.794862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.794862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.794862 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.049 local terms energy: -157.001782 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -563.004655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.004655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004655 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.576 local terms energy: -157.546612 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -516.534614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.534614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534614 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.004 local terms energy: -151.896992 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -507.126622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.126622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.126622 (E_RNA) where: Base-Base interactions energy: -359.176 where: short stacking energy: -135.182 Base-Backbone interact. energy: 0.084 local terms energy: -148.035278 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -388.974035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.974035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.974035 (E_RNA) where: Base-Base interactions energy: -265.676 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.997 local terms energy: -122.300872 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -340.981467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.981467 (E_RNA) where: Base-Base interactions energy: -223.251 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.566 local terms energy: -117.164244 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -131.123299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.123299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.123299 (E_RNA) where: Base-Base interactions energy: -48.755 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.370 local terms energy: -81.997846 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -2.212 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: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -589.542547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542547 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.003 local terms energy: -169.430018 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -592.019572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019572 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.483 local terms energy: -169.521972 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -561.899398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.899398 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.004 local terms energy: -152.447894 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -573.378318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378318 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -157.733 Base-Backbone interact. energy: 0.797 local terms energy: -157.887367 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -539.191782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.191782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.191782 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.168 local terms energy: -150.749926 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.587 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: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -532.531856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.531856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531856 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.083 local terms energy: -161.897410 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.988 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: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -523.592789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.592789 (E_RNA) where: Base-Base interactions energy: -367.797 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.449 local terms energy: -155.346468 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -402.289698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.289698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.289698 (E_RNA) where: Base-Base interactions energy: -288.455 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.240 local terms energy: -113.593948 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -301.665795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.665795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.665795 (E_RNA) where: Base-Base interactions energy: -189.196 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.251 local terms energy: -112.218570 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -13.786 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -144.358174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.358174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.358174 (E_RNA) where: Base-Base interactions energy: -54.539 where: short stacking energy: -45.582 Base-Backbone interact. energy: -0.305 local terms energy: -89.514621 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -595.256612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256612 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.010 local terms energy: -168.198015 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -569.380325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.380325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.380325 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.139 local terms energy: -159.220174 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.389 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: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -569.981374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.981374 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.589 local terms energy: -168.509699 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -568.230419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.230419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230419 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.001 local terms energy: -166.613908 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -538.203205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.203205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203205 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.692 local terms energy: -156.977964 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -542.875510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.875510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.875510 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.211 local terms energy: -157.175060 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -507.305855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.305855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.305855 (E_RNA) where: Base-Base interactions energy: -361.142 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.270 local terms energy: -145.894157 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.188 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -365.538106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.538106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.538106 (E_RNA) where: Base-Base interactions energy: -239.688 where: short stacking energy: -108.823 Base-Backbone interact. energy: -0.453 local terms energy: -125.396998 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -307.965874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.965874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.965874 (E_RNA) where: Base-Base interactions energy: -200.504 where: short stacking energy: -85.221 Base-Backbone interact. energy: -0.385 local terms energy: -107.077272 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -20.714 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: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -130.933152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.933152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.933152 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -33.429 Base-Backbone interact. energy: -1.241 local terms energy: -88.629174 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -593.473442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473442 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.005 local terms energy: -170.287018 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -27.545 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -588.187498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.187498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187498 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -162.837 Base-Backbone interact. energy: 2.623 local terms energy: -174.250517 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -577.239790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239790 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.865 local terms energy: -163.203434 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -564.334893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334893 (E_RNA) where: Base-Base interactions energy: -398.596 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.475 local terms energy: -165.264381 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -537.299271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.299271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299271 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.155 local terms energy: -141.561408 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -533.452123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.452123 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.135 local terms energy: -146.721860 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -542.608014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.608014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.608014 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.014 local terms energy: -158.454502 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -364.867357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.867357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.867357 (E_RNA) where: Base-Base interactions energy: -236.884 where: short stacking energy: -107.867 Base-Backbone interact. energy: 0.292 local terms energy: -128.275599 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -330.775352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.775352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.775352 (E_RNA) where: Base-Base interactions energy: -217.088 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.397 local terms energy: -113.290470 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -143.042022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.042022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.042022 (E_RNA) where: Base-Base interactions energy: -54.099 where: short stacking energy: -45.087 Base-Backbone interact. energy: 0.337 local terms energy: -89.966765 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -591.215154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215154 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.338 local terms energy: -167.649244 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.774 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: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -595.673513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673513 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.001 local terms energy: -173.874788 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -27.074 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -564.829910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829910 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.005 local terms energy: -164.688332 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -563.799806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799806 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.016 local terms energy: -157.503479 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -558.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658077 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.324 local terms energy: -160.539236 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -558.640582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640582 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.143 local terms energy: -160.634421 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -52.083 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: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -525.323693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323693 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.079 local terms energy: -147.208598 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -24.284 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: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -350.617484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.617484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.617484 (E_RNA) where: Base-Base interactions energy: -248.447 where: short stacking energy: -105.534 Base-Backbone interact. energy: 0.449 local terms energy: -102.619432 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -23.975 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -354.778832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.778832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.778832 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -97.863 Base-Backbone interact. energy: -0.319 local terms energy: -127.610048 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -139.468395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.468395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.468395 (E_RNA) where: Base-Base interactions energy: -57.804 where: short stacking energy: -35.732 Base-Backbone interact. energy: -0.686 local terms energy: -80.977697 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: 0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -595.469882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469882 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.156 local terms energy: -173.743192 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.281 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -570.794889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794889 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.002 local terms energy: -168.539594 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -575.124987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124987 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.137 local terms energy: -168.129492 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -559.932080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.932080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.932080 (E_RNA) where: Base-Base interactions energy: -397.524 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.584 local terms energy: -161.824253 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -559.832098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832098 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.005 local terms energy: -155.888829 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -538.740794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740794 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.003 local terms energy: -147.672686 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -48.340 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -526.841026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.841026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841026 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -148.830 Base-Backbone interact. energy: -1.362 local terms energy: -147.464493 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.697 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -370.004971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.004971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.004971 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -105.929 Base-Backbone interact. energy: 1.294 local terms energy: -120.123129 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -349.483086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.483086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.483086 (E_RNA) where: Base-Base interactions energy: -228.017 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.310 local terms energy: -121.156130 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -131.084917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.084917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.084917 (E_RNA) where: Base-Base interactions energy: -49.398 where: short stacking energy: -47.548 Base-Backbone interact. energy: -0.626 local terms energy: -81.756668 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -597.061738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061738 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.124 local terms energy: -170.875573 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -584.406189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.406189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406189 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -169.304 Base-Backbone interact. energy: 0.285 local terms energy: -168.207618 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -570.560438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560438 (E_RNA) where: Base-Base interactions energy: -406.885 where: short stacking energy: -161.328 Base-Backbone interact. energy: 0.087 local terms energy: -164.277486 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -548.687455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.687455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687455 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.176 local terms energy: -152.944467 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -563.196006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196006 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.001 local terms energy: -154.090103 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -52.090 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -541.667626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.667626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667626 (E_RNA) where: Base-Base interactions energy: -393.161 where: short stacking energy: -154.694 Base-Backbone interact. energy: 0.083 local terms energy: -148.589824 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.693 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -531.714311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714311 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.122 local terms energy: -148.214079 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -45.203 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -362.457907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.457907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.457907 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.184 local terms energy: -124.167875 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -24.015 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: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -332.667988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.667988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.667988 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -93.473 Base-Backbone interact. energy: -0.203 local terms energy: -111.518837 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -144.568208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.568208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.568208 (E_RNA) where: Base-Base interactions energy: -56.353 where: short stacking energy: -49.670 Base-Backbone interact. energy: -0.035 local terms energy: -88.180444 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -587.156621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156621 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.001 local terms energy: -170.145576 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -579.111922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.111922 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.014 local terms energy: -159.053855 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -575.018631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018631 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.004 local terms energy: -162.437906 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -553.766720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766720 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -158.766 Base-Backbone interact. energy: 0.065 local terms energy: -155.928431 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.048 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: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -568.187387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187387 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.693825 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -538.596243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.596243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.596243 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -147.703 Base-Backbone interact. energy: -0.088 local terms energy: -154.378366 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -531.134390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134390 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.080 local terms energy: -149.012611 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -370.228716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.228716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.228716 (E_RNA) where: Base-Base interactions energy: -260.304 where: short stacking energy: -105.566 Base-Backbone interact. energy: 0.538 local terms energy: -110.461795 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -29.171 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: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -349.753225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.753225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.753225 (E_RNA) where: Base-Base interactions energy: -233.671 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.350 local terms energy: -117.592440 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -122.377792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.377792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.377792 (E_RNA) where: Base-Base interactions energy: -38.706 where: short stacking energy: -34.675 Base-Backbone interact. energy: -0.573 local terms energy: -83.098315 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: 3.490 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: 441 Temperature: 0.900000 Total energy: -577.114859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.114859 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.002 local terms energy: -168.939644 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -581.785607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785607 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -160.654 Base-Backbone interact. energy: 0.106 local terms energy: -168.067907 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -574.778708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778708 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.006 local terms energy: -160.971303 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -573.155942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155942 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.212 local terms energy: -164.626062 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -543.927190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927190 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.585 local terms energy: -159.260054 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -545.811689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811689 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.246 local terms energy: -153.542921 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -541.124625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.124625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.124625 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -160.972 Base-Backbone interact. energy: 0.154 local terms energy: -146.072348 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -351.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.816194 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -106.497 Base-Backbone interact. energy: 0.448 local terms energy: -125.160410 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -27.176 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -369.397149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.397149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.397149 (E_RNA) where: Base-Base interactions energy: -244.560 where: short stacking energy: -101.445 Base-Backbone interact. energy: -0.409 local terms energy: -124.878736 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -145.418272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.418272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.418272 (E_RNA) where: Base-Base interactions energy: -57.579 where: short stacking energy: -42.772 Base-Backbone interact. energy: 4.931 local terms energy: -92.770407 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -8.224 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: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -588.691227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691227 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.004 local terms energy: -174.519484 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -572.545084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.545084 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -163.216 Base-Backbone interact. energy: -1.061 local terms energy: -158.081960 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -25.291 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: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -574.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930765 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.165 local terms energy: -163.984624 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -566.709865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709865 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.739 local terms energy: -162.086465 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.756 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: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -551.278024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.278024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.278024 (E_RNA) where: Base-Base interactions energy: -399.588 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.247 local terms energy: -151.762173 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -528.183551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.183551 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.011 local terms energy: -156.296422 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -19.852 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -532.624922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.624922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.624922 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.042 local terms energy: -156.742255 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.095 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -365.099044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.099044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.099044 (E_RNA) where: Base-Base interactions energy: -251.272 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.386 local terms energy: -113.441186 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -347.114769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.114769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.114769 (E_RNA) where: Base-Base interactions energy: -236.733 where: short stacking energy: -93.756 Base-Backbone interact. energy: -1.148 local terms energy: -109.233982 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -138.347049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.347049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.347049 (E_RNA) where: Base-Base interactions energy: -42.398 where: short stacking energy: -38.986 Base-Backbone interact. energy: -0.203 local terms energy: -95.745674 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -592.750577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750577 (E_RNA) where: Base-Base interactions energy: -423.028 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.762 local terms energy: -168.960432 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -27.260 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: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -587.136809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136809 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.009 local terms energy: -167.076535 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -566.412040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412040 (E_RNA) where: Base-Base interactions energy: -395.740 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.003 local terms energy: -171.107735 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -556.621878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621878 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -146.869 Base-Backbone interact. energy: 0.559 local terms energy: -157.490952 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -538.669152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.669152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.669152 (E_RNA) where: Base-Base interactions energy: -386.603 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.031 local terms energy: -152.035060 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -531.422888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.422888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.422888 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -148.246 Base-Backbone interact. energy: 0.426 local terms energy: -150.183555 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -518.712829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.712829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712829 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.063 local terms energy: -137.191523 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -367.974899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.974899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.974899 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -107.221 Base-Backbone interact. energy: -0.199 local terms energy: -111.595660 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -332.670096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.670096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.670096 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -96.610 Base-Backbone interact. energy: -1.390 local terms energy: -119.431453 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -129.847845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.847845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.847845 (E_RNA) where: Base-Base interactions energy: -65.157 where: short stacking energy: -49.053 Base-Backbone interact. energy: -0.929 local terms energy: -64.211892 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -6.509 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -593.119294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119294 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.286 local terms energy: -168.492660 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -582.208988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208988 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.175 local terms energy: -161.050312 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -568.635284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635284 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.789 local terms energy: -160.659466 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.819 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: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -557.639231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.639231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.639231 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.479 local terms energy: -154.265363 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.209 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: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -559.389177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.389177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389177 (E_RNA) where: Base-Base interactions energy: -396.398 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.453 local terms energy: -162.538438 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.533 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -535.014885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.014885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.014885 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.006 local terms energy: -144.043541 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -532.240899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.240899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240899 (E_RNA) where: Base-Base interactions energy: -370.778 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.130 local terms energy: -161.333160 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -360.398659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.398659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398659 (E_RNA) where: Base-Base interactions energy: -235.255 where: short stacking energy: -100.019 Base-Backbone interact. energy: -0.190 local terms energy: -124.953638 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -21.847 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -349.599153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.599153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599153 (E_RNA) where: Base-Base interactions energy: -234.096 where: short stacking energy: -106.005 Base-Backbone interact. energy: -0.994 local terms energy: -114.508732 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -160.206328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.206328 (E_RNA) where: Base-Base interactions energy: -63.479 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.605 local terms energy: -96.122646 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -589.081616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.081616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.081616 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.064 local terms energy: -168.980511 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -585.835160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835160 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.042 local terms energy: -176.624349 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -577.348280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348280 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.636 local terms energy: -164.130164 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -544.141435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141435 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.920 local terms energy: -160.241960 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -544.226755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226755 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.006 local terms energy: -153.816670 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -533.083546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.083546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.083546 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.575 local terms energy: -155.972955 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -531.637168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.637168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.637168 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -145.631 Base-Backbone interact. energy: 0.038 local terms energy: -147.101378 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -349.339304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.339304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.339304 (E_RNA) where: Base-Base interactions energy: -242.137 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.445 local terms energy: -106.757342 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -348.301732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.301732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.301732 (E_RNA) where: Base-Base interactions energy: -230.901 where: short stacking energy: -99.970 Base-Backbone interact. energy: 1.607 local terms energy: -119.008343 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -138.105949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.105949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.105949 (E_RNA) where: Base-Base interactions energy: -53.023 where: short stacking energy: -37.286 Base-Backbone interact. energy: -0.459 local terms energy: -84.624408 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -23.187 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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -591.050754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.050754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050754 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -181.228434 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -581.300170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300170 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.033 local terms energy: -167.029054 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -573.173329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.173329 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.159 local terms energy: -157.138575 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.536 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: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -565.052784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052784 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.001 local terms energy: -158.340790 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -571.074108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.074108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.074108 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.054 local terms energy: -162.601499 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -526.657563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.657563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657563 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -152.669 Base-Backbone interact. energy: 2.124 local terms energy: -142.876639 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -22.759 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -535.993985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.993985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.993985 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.677 local terms energy: -159.359774 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -373.317363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.317363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.317363 (E_RNA) where: Base-Base interactions energy: -235.871 where: short stacking energy: -102.598 Base-Backbone interact. energy: -1.191 local terms energy: -136.255127 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -345.636328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.636328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.636328 (E_RNA) where: Base-Base interactions energy: -224.110 where: short stacking energy: -94.196 Base-Backbone interact. energy: -0.068 local terms energy: -122.540744 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -16.375 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: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -160.099171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.099171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.099171 (E_RNA) where: Base-Base interactions energy: -73.879 where: short stacking energy: -37.413 Base-Backbone interact. energy: -0.087 local terms energy: -86.132873 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: 8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -593.682070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.682070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.682070 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.003 local terms energy: -166.002799 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -581.432408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.432408 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.115 local terms energy: -166.396164 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.581 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: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -571.898550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898550 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.587 local terms energy: -157.256706 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -554.524749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.524749 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.005 local terms energy: -155.068732 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -535.140815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.140815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.140815 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.051 local terms energy: -149.740346 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -529.196058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.196058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196058 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.127 local terms energy: -152.147567 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -520.786426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.786426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.786426 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -148.421 Base-Backbone interact. energy: 0.019 local terms energy: -153.476403 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -365.440645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.440645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.440645 (E_RNA) where: Base-Base interactions energy: -257.609 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.395 local terms energy: -107.436653 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -354.797767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.797767 (E_RNA) where: Base-Base interactions energy: -229.986 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.174 local terms energy: -124.637654 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -159.131109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.131109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.131109 (E_RNA) where: Base-Base interactions energy: -42.670 where: short stacking energy: -39.882 Base-Backbone interact. energy: -0.497 local terms energy: -115.964541 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -603.009105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009105 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.197 local terms energy: -177.638072 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -26.115 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: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -581.299654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299654 (E_RNA) where: Base-Base interactions energy: -415.264 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.003 local terms energy: -166.440694 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -569.259043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259043 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.002 local terms energy: -161.264090 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -564.515070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.515070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515070 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.833 local terms energy: -159.939191 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -26.391 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: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -551.702510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.702510 (E_RNA) where: Base-Base interactions energy: -399.257 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.017 local terms energy: -152.428263 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -23.382 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -539.358329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.358329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358329 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.101 local terms energy: -157.862777 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -522.289748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.289748 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.011 local terms energy: -152.152753 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -23.826 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -353.028307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.028307 (E_RNA) where: Base-Base interactions energy: -238.598 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.304 local terms energy: -114.125525 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -21.318 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -369.499017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.499017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.499017 (E_RNA) where: Base-Base interactions energy: -252.498 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.225 local terms energy: -116.775812 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -134.710640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.710640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.710640 (E_RNA) where: Base-Base interactions energy: -55.199 where: short stacking energy: -45.621 Base-Backbone interact. energy: 1.349 local terms energy: -80.860991 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -597.047698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047698 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.008 local terms energy: -171.193569 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.926 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: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -578.530915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.530915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530915 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.330 local terms energy: -170.979821 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -570.286320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286320 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.595 local terms energy: -164.111645 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -17.158 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: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -557.885672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.885672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.885672 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.124 local terms energy: -160.929643 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -539.222083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222083 (E_RNA) where: Base-Base interactions energy: -387.408 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.016 local terms energy: -151.798535 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -22.693 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -547.613543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613543 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.007 local terms energy: -153.676933 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.434 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -536.965036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.965036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.965036 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.175 local terms energy: -145.015983 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -23.994 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -382.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.434912 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -110.271 Base-Backbone interact. energy: -0.924 local terms energy: -127.528357 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -18.485 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: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -326.735072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.735072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.735072 (E_RNA) where: Base-Base interactions energy: -217.354 where: short stacking energy: -86.603 Base-Backbone interact. energy: -1.419 local terms energy: -109.095699 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -144.267042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.267042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.267042 (E_RNA) where: Base-Base interactions energy: -57.277 where: short stacking energy: -27.419 Base-Backbone interact. energy: -1.204 local terms energy: -85.786296 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -587.706255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706255 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.001 local terms energy: -170.570224 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -578.633667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.633667 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.244 local terms energy: -159.503778 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -47.194 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -565.382218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.382218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.382218 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.306 local terms energy: -165.042770 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -563.371832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.371832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371832 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.486 local terms energy: -164.773683 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -550.749900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.749900 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.592 local terms energy: -157.127405 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -535.961209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.961209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961209 (E_RNA) where: Base-Base interactions energy: -393.165 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.068 local terms energy: -142.728012 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.912 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -526.895332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.895332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.895332 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.044 local terms energy: -155.579402 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -42.020 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: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -371.043525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.043525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.043525 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.528 local terms energy: -119.871580 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -351.498257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.498257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.498257 (E_RNA) where: Base-Base interactions energy: -225.787 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.188 local terms energy: -125.524027 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -142.354638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354638 (E_RNA) where: Base-Base interactions energy: -60.615 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.086 local terms energy: -81.663390 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -10.772 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: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -593.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926500 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.321 local terms energy: -173.113496 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -575.051256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051256 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.926 local terms energy: -166.892745 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -49.899 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: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -576.157632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157632 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.288 local terms energy: -164.473840 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -53.059 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -553.228013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.228013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.228013 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.683 local terms energy: -155.856606 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.896 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: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -539.348183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348183 (E_RNA) where: Base-Base interactions energy: -400.213 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.043 local terms energy: -139.091662 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -23.468 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -532.488210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.488210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.488210 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.004 local terms energy: -151.937125 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -534.280812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.280812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.280812 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.003 local terms energy: -145.450241 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -46.301 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: 451 Temperature: 1.250000 Total energy: -358.143498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.143498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143498 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -103.644 Base-Backbone interact. energy: -0.887 local terms energy: -112.111146 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -332.544977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.544977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.544977 (E_RNA) where: Base-Base interactions energy: -221.339 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.774 local terms energy: -110.431496 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -131.399331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.399331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.399331 (E_RNA) where: Base-Base interactions energy: -56.833 where: short stacking energy: -35.038 Base-Backbone interact. energy: 0.779 local terms energy: -76.973298 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: 5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -590.346983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346983 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.503 local terms energy: -172.553627 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -24.406 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -583.200491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.200491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200491 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.246 local terms energy: -175.081529 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.840 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -575.838670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838670 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -163.386 Base-Backbone interact. energy: -1.176 local terms energy: -168.322024 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -573.326012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.326012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326012 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.123 local terms energy: -170.512295 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -542.578809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.578809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.578809 (E_RNA) where: Base-Base interactions energy: -390.568 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.029 local terms energy: -151.981660 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -44.055 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -552.221816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.221816 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.008 local terms energy: -158.224115 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -530.244769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.244769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.244769 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.009 local terms energy: -146.972082 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -335.121599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.121599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.121599 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.240 local terms energy: -114.754233 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -16.920 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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -359.601058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.601058 (E_RNA) where: Base-Base interactions energy: -245.721 where: short stacking energy: -100.677 Base-Backbone interact. energy: 1.118 local terms energy: -116.127724 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -145.679262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.679262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.679262 (E_RNA) where: Base-Base interactions energy: -67.401 where: short stacking energy: -61.201 Base-Backbone interact. energy: 2.007 local terms energy: -82.376673 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -595.857387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.857387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857387 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.000 local terms energy: -180.658070 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -584.576348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.576348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576348 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.045 local terms energy: -167.767206 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -574.655134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655134 (E_RNA) where: Base-Base interactions energy: -419.601 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.165 local terms energy: -155.274871 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -568.472341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.472341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472341 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.396 local terms energy: -163.222065 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -559.190935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.190935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.190935 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.088 local terms energy: -156.957359 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -534.702885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.702885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702885 (E_RNA) where: Base-Base interactions energy: -378.852 where: short stacking energy: -142.581 Base-Backbone interact. energy: 0.911 local terms energy: -156.762485 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -42.236 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -527.474070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.474070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.474070 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.101 local terms energy: -152.130064 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -385.652557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.652557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.652557 (E_RNA) where: Base-Base interactions energy: -268.623 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.154 local terms energy: -116.876070 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -337.388841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.388841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.388841 (E_RNA) where: Base-Base interactions energy: -222.024 where: short stacking energy: -90.444 Base-Backbone interact. energy: -2.318 local terms energy: -113.046977 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -150.204616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.204616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.204616 (E_RNA) where: Base-Base interactions energy: -65.874 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.423 local terms energy: -84.129838 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -593.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.358560 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.021 local terms energy: -167.513369 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -566.088615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088615 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.003 local terms energy: -167.510267 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -574.714858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.714858 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.078 local terms energy: -164.378588 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -21.891 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: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -579.699558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699558 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.004 local terms energy: -162.004093 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -558.890634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.890634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890634 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.263 local terms energy: -159.330629 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -516.909474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.909474 (E_RNA) where: Base-Base interactions energy: -378.077 where: short stacking energy: -140.596 Base-Backbone interact. energy: -0.201 local terms energy: -138.630764 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -41.596 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -523.253921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.253921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.253921 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.016 local terms energy: -143.748030 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.573 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -387.357750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357750 (E_RNA) where: Base-Base interactions energy: -257.035 where: short stacking energy: -102.279 Base-Backbone interact. energy: -0.061 local terms energy: -130.261275 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -320.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.114193 (E_RNA) where: Base-Base interactions energy: -215.862 where: short stacking energy: -89.502 Base-Backbone interact. energy: 0.893 local terms energy: -105.144379 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -16.748 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -129.843958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.843958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.843958 (E_RNA) where: Base-Base interactions energy: -51.027 where: short stacking energy: -45.599 Base-Backbone interact. energy: -1.097 local terms energy: -77.719611 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: 5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -587.340245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340245 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.031 local terms energy: -174.421953 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -578.124761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.124761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124761 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.002 local terms energy: -172.754609 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -27.160 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -568.797858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.797858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.797858 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -159.588 Base-Backbone interact. energy: 0.743 local terms energy: -158.908483 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -20.121 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: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -571.486181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486181 (E_RNA) where: Base-Base interactions energy: -405.683 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.128 local terms energy: -165.675159 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -558.607928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.607928 (E_RNA) where: Base-Base interactions energy: -397.224 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.010 local terms energy: -161.373720 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -21.703 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -519.686578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.686578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.686578 (E_RNA) where: Base-Base interactions energy: -380.411 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.783 local terms energy: -138.491816 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -47.545 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: 455 Temperature: 1.200000 Total energy: -538.806723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.806723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806723 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.021 local terms energy: -147.831825 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -328.335777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.335777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335777 (E_RNA) where: Base-Base interactions energy: -205.449 where: short stacking energy: -92.235 Base-Backbone interact. energy: -0.198 local terms energy: -122.689190 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -386.268911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.268911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.268911 (E_RNA) where: Base-Base interactions energy: -272.376 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.145 local terms energy: -113.747804 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -152.672381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.672381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.672381 (E_RNA) where: Base-Base interactions energy: -60.074 where: short stacking energy: -59.121 Base-Backbone interact. energy: -0.212 local terms energy: -93.745924 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -589.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.532651 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.306 local terms energy: -163.851678 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -583.545084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545084 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.024 local terms energy: -169.801335 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -558.644351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644351 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.267 local terms energy: -154.081090 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -571.136455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.136455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136455 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.122 local terms energy: -162.234378 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -52.873 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: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -557.389718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.389718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.389718 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.099 local terms energy: -147.253284 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -522.507437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.507437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.507437 (E_RNA) where: Base-Base interactions energy: -371.997 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.006 local terms energy: -150.504723 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -23.187 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -529.514722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.514722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.514722 (E_RNA) where: Base-Base interactions energy: -368.834 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.120 local terms energy: -161.196065 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -361.492986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.492986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.492986 (E_RNA) where: Base-Base interactions energy: -228.735 where: short stacking energy: -94.681 Base-Backbone interact. energy: 0.891 local terms energy: -133.648832 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -22.461 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -353.060149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.060149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.060149 (E_RNA) where: Base-Base interactions energy: -231.144 where: short stacking energy: -89.399 Base-Backbone interact. energy: 0.589 local terms energy: -122.504885 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -148.323088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.323088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.323088 (E_RNA) where: Base-Base interactions energy: -60.006 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.341 local terms energy: -87.976838 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -4.017 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -586.790592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790592 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.376 local terms energy: -174.270056 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -569.177104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177104 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.955 local terms energy: -161.909021 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.465 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -578.209835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.209835 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.006 local terms energy: -167.644742 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.581 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -563.995775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995775 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.256 local terms energy: -165.273244 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.827 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -552.836610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836610 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.011 local terms energy: -159.297815 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -533.439039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.439039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439039 (E_RNA) where: Base-Base interactions energy: -381.199 where: short stacking energy: -147.550 Base-Backbone interact. energy: 0.182 local terms energy: -152.422290 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -537.016423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.016423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.016423 (E_RNA) where: Base-Base interactions energy: -382.441 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.264 local terms energy: -154.819147 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -27.849 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: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -366.115238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.115238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.115238 (E_RNA) where: Base-Base interactions energy: -248.059 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.360 local terms energy: -117.696433 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -377.659036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.659036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.659036 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -107.470 Base-Backbone interact. energy: 0.949 local terms energy: -124.986452 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -125.749729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.749729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.749729 (E_RNA) where: Base-Base interactions energy: -43.795 where: short stacking energy: -29.319 Base-Backbone interact. energy: -0.873 local terms energy: -81.081820 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -593.529775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529775 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.417 local terms energy: -172.901967 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -584.554648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554648 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.274 local terms energy: -168.599851 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -51.746 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: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -579.712891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712891 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.005 local terms energy: -167.348997 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.693 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: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -568.097359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097359 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.581 local terms energy: -168.481326 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -572.263860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263860 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.417473 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -20.576 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: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -533.422586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.422586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422586 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.448 local terms energy: -142.807252 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -531.272552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.272552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272552 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.002 local terms energy: -146.365688 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.655 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -365.303411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.303411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.303411 (E_RNA) where: Base-Base interactions energy: -247.836 where: short stacking energy: -105.417 Base-Backbone interact. energy: -0.186 local terms energy: -117.281088 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -25.172 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -368.856961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.856961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.856961 (E_RNA) where: Base-Base interactions energy: -241.489 where: short stacking energy: -95.909 Base-Backbone interact. energy: -1.007 local terms energy: -126.730591 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -137.961292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.961292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.961292 (E_RNA) where: Base-Base interactions energy: -53.991 where: short stacking energy: -27.574 Base-Backbone interact. energy: -0.748 local terms energy: -83.223104 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: 7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -598.342878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342878 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.013 local terms energy: -176.403405 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -581.435074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435074 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.124 local terms energy: -167.669593 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -575.105611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105611 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.045 local terms energy: -169.360247 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.228 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: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -565.575887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575887 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -161.938 Base-Backbone interact. energy: 0.041 local terms energy: -159.145505 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -551.032761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032761 (E_RNA) where: Base-Base interactions energy: -401.313 where: short stacking energy: -154.360 Base-Backbone interact. energy: 1.844 local terms energy: -151.563249 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -546.453019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.453019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453019 (E_RNA) where: Base-Base interactions energy: -400.221 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.025 local terms energy: -146.207859 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -517.787802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.787802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787802 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.017 local terms energy: -146.096584 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -46.195 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -390.252167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.252167 (E_RNA) where: Base-Base interactions energy: -266.485 where: short stacking energy: -119.960 Base-Backbone interact. energy: -0.601 local terms energy: -123.166251 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -348.855517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.855517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.855517 (E_RNA) where: Base-Base interactions energy: -235.466 where: short stacking energy: -86.047 Base-Backbone interact. energy: 2.050 local terms energy: -115.439100 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -16.269 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: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -140.982276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.982276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.982276 (E_RNA) where: Base-Base interactions energy: -63.122 where: short stacking energy: -39.244 Base-Backbone interact. energy: -1.289 local terms energy: -77.677476 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -589.460467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460467 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.002 local terms energy: -168.610744 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -586.928887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928887 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.205 local terms energy: -166.918045 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -582.229744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229744 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.004 local terms energy: -168.710626 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.511 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -563.091376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091376 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.212 local terms energy: -160.744617 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.751 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: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -568.021258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021258 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.008 local terms energy: -162.152531 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -541.614710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.614710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.614710 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.032 local terms energy: -159.198330 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -26.404 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -529.308833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308833 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.017 local terms energy: -154.394329 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -43.353 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -373.693556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.693556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.693556 (E_RNA) where: Base-Base interactions energy: -251.749 where: short stacking energy: -98.924 Base-Backbone interact. energy: -0.606 local terms energy: -121.337885 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -27.168 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -330.185154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.185154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.185154 (E_RNA) where: Base-Base interactions energy: -220.264 where: short stacking energy: -84.320 Base-Backbone interact. energy: -0.760 local terms energy: -109.210866 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -159.125056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.125056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.125056 (E_RNA) where: Base-Base interactions energy: -71.449 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.836 local terms energy: -86.839540 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -600.626076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626076 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.001 local terms energy: -173.710456 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -586.832337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832337 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.008 local terms energy: -166.003765 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -581.245975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245975 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.002 local terms energy: -173.956868 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -52.089 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -565.791647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791647 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.283 local terms energy: -158.137801 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -546.710502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710502 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.016 local terms energy: -149.690128 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -48.299 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -536.836998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.836998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.836998 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.137 local terms energy: -143.010018 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -534.078943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.078943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.078943 (E_RNA) where: Base-Base interactions energy: -385.993 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.010 local terms energy: -148.076673 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -378.547703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.547703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.547703 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -104.288 Base-Backbone interact. energy: 2.597 local terms energy: -129.899874 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -342.622270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.622270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.622270 (E_RNA) where: Base-Base interactions energy: -233.428 where: short stacking energy: -102.782 Base-Backbone interact. energy: -1.271 local terms energy: -107.922790 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -149.236662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.236662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.236662 (E_RNA) where: Base-Base interactions energy: -59.923 where: short stacking energy: -55.172 Base-Backbone interact. energy: -0.150 local terms energy: -89.162940 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -581.043668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.043668 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.044 local terms energy: -174.773349 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -581.939345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.939345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939345 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.352 local terms energy: -173.047231 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -567.586208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586208 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.032 local terms energy: -164.762356 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.986 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -571.690175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690175 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.425 local terms energy: -168.240209 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -537.966907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.966907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.966907 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.015 local terms energy: -147.129151 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -44.264 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: 462 Temperature: 1.150000 Total energy: -550.685701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.685701 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.004 local terms energy: -146.823646 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -550.274210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.274210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.274210 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.128 local terms energy: -152.035394 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.560 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: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -372.570452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.570452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.570452 (E_RNA) where: Base-Base interactions energy: -244.578 where: short stacking energy: -105.254 Base-Backbone interact. energy: 2.658 local terms energy: -130.650171 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -323.124375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.124375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.124375 (E_RNA) where: Base-Base interactions energy: -214.601 where: short stacking energy: -89.231 Base-Backbone interact. energy: -1.131 local terms energy: -107.392679 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -129.324946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.324946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.324946 (E_RNA) where: Base-Base interactions energy: -54.439 where: short stacking energy: -41.471 Base-Backbone interact. energy: -0.418 local terms energy: -74.467422 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: 1.402 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -583.205536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205536 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -166.221 Base-Backbone interact. energy: -1.025 local terms energy: -159.404200 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -21.083 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: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -578.450040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450040 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.000 local terms energy: -165.729464 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -573.338026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.338026 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.007 local terms energy: -162.658898 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -558.347937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347937 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.004 local terms energy: -156.223806 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -543.972991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.972991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972991 (E_RNA) where: Base-Base interactions energy: -392.353 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.071 local terms energy: -151.549446 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -537.400619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.400619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400619 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.078 local terms energy: -144.444406 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -17.264 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: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -539.051631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.051631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051631 (E_RNA) where: Base-Base interactions energy: -380.745 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.122 local terms energy: -158.184192 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.014 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: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -368.152456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.152456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.152456 (E_RNA) where: Base-Base interactions energy: -242.705 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.439 local terms energy: -125.008132 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -330.746204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.746204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.746204 (E_RNA) where: Base-Base interactions energy: -217.868 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.349 local terms energy: -112.529489 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -145.417638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.417638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.417638 (E_RNA) where: Base-Base interactions energy: -47.013 where: short stacking energy: -36.438 Base-Backbone interact. energy: -0.078 local terms energy: -98.327027 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -589.197235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197235 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.060 local terms energy: -167.156696 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -27.800 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -571.921170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.921170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921170 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.060 local terms energy: -151.768452 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -21.722 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -565.911035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.911035 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.002 local terms energy: -158.137193 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.649 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -561.861512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861512 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.152 local terms energy: -167.238371 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -543.770226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770226 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.092 local terms energy: -157.571433 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.804 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -532.314548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.314548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314548 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.011 local terms energy: -156.363632 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -536.266823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.266823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.266823 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.085 local terms energy: -151.635441 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -23.447 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: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -358.873165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.873165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.873165 (E_RNA) where: Base-Base interactions energy: -234.816 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.151 local terms energy: -123.905988 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -345.217941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.217941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.217941 (E_RNA) where: Base-Base interactions energy: -243.440 where: short stacking energy: -104.391 Base-Backbone interact. energy: -0.347 local terms energy: -101.431771 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.884 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -133.966069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.966069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.966069 (E_RNA) where: Base-Base interactions energy: -46.829 where: short stacking energy: -31.386 Base-Backbone interact. energy: -0.903 local terms energy: -86.234412 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: 6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -579.682226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682226 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.003 local terms energy: -162.042425 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.686 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -585.250010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.250010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250010 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.001 local terms energy: -169.444512 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -52.271 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -571.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948817 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.013 local terms energy: -162.095652 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -575.782571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782571 (E_RNA) where: Base-Base interactions energy: -415.483 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.242 local terms energy: -160.057643 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.097 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -537.556081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.556081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.556081 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.003 local terms energy: -153.972320 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -20.324 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: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -543.563527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563527 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -148.187 Base-Backbone interact. energy: 0.393 local terms energy: -152.307671 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -511.824022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.824022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.824022 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.012 local terms energy: -140.961482 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -346.115570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.115570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.115570 (E_RNA) where: Base-Base interactions energy: -221.960 where: short stacking energy: -82.817 Base-Backbone interact. energy: 0.862 local terms energy: -125.017126 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -20.017 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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -347.078701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.078701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.078701 (E_RNA) where: Base-Base interactions energy: -229.186 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.318 local terms energy: -117.575274 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -148.180054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.180054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.180054 (E_RNA) where: Base-Base interactions energy: -65.746 where: short stacking energy: -45.407 Base-Backbone interact. energy: -0.293 local terms energy: -82.509221 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -583.481824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481824 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.001 local terms energy: -169.348236 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -563.623734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.623734 (E_RNA) where: Base-Base interactions energy: -403.993 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.082 local terms energy: -159.548766 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -573.426139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426139 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.092 local terms energy: -162.882712 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.205 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -561.745578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.745578 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.006 local terms energy: -155.759129 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -555.982748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.982748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982748 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -161.693 Base-Backbone interact. energy: 0.541 local terms energy: -160.591232 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -530.636892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.636892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.636892 (E_RNA) where: Base-Base interactions energy: -369.715 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.024 local terms energy: -160.897346 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.694 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -525.358348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.358348 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -143.531 Base-Backbone interact. energy: -0.110 local terms energy: -151.369756 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -358.692088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.692088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.692088 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -104.367 Base-Backbone interact. energy: 0.424 local terms energy: -117.563747 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -358.193666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.193666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.193666 (E_RNA) where: Base-Base interactions energy: -236.893 where: short stacking energy: -102.492 Base-Backbone interact. energy: -1.303 local terms energy: -119.997725 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -12.793 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -129.746173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.746173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.746173 (E_RNA) where: Base-Base interactions energy: -48.910 where: short stacking energy: -42.370 Base-Backbone interact. energy: 0.415 local terms energy: -81.250688 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -591.134214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.134214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.134214 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.130 local terms energy: -176.323158 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -571.444016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.444016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.444016 (E_RNA) where: Base-Base interactions energy: -409.391 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.631 local terms energy: -161.421863 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -562.999903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999903 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.004 local terms energy: -157.516506 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -549.029687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.029687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029687 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.058 local terms energy: -152.344564 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -557.172627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.172627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.172627 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.014 local terms energy: -153.769364 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -559.756370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756370 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.003 local terms energy: -160.130696 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -521.668449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668449 (E_RNA) where: Base-Base interactions energy: -373.118 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.151 local terms energy: -148.400026 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -377.110275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.110275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.110275 (E_RNA) where: Base-Base interactions energy: -243.876 where: short stacking energy: -110.628 Base-Backbone interact. energy: -0.291 local terms energy: -132.942996 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -29.510 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -332.940972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.940972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.940972 (E_RNA) where: Base-Base interactions energy: -218.793 where: short stacking energy: -93.469 Base-Backbone interact. energy: 0.299 local terms energy: -114.447317 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -24.960 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -186.633660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.633660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.633660 (E_RNA) where: Base-Base interactions energy: -115.128 where: short stacking energy: -43.699 Base-Backbone interact. energy: -1.100 local terms energy: -70.406031 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: 7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -601.128665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128665 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.280 local terms energy: -174.082298 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -574.313521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313521 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.018 local terms energy: -165.358416 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -556.446866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.446866 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.027 local terms energy: -160.918866 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.035 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: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -565.608343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608343 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.304 local terms energy: -155.561874 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.824 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: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -551.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341065 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.008 local terms energy: -157.160060 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.898 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -540.957292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.957292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.957292 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.044 local terms energy: -164.035788 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.403 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: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -521.865313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.865313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.865313 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.604 local terms energy: -139.314286 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -42.137 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -405.453032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.453032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.453032 (E_RNA) where: Base-Base interactions energy: -277.564 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.906 local terms energy: -126.983396 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -34.223 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -360.617570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.617570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.617570 (E_RNA) where: Base-Base interactions energy: -233.694 where: short stacking energy: -90.633 Base-Backbone interact. energy: -0.449 local terms energy: -126.475147 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.012 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -192.762652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.762652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.762652 (E_RNA) where: Base-Base interactions energy: -90.929 where: short stacking energy: -42.129 Base-Backbone interact. energy: -0.335 local terms energy: -101.499329 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -6.378 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -593.473342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473342 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.002 local terms energy: -173.087504 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -577.836213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836213 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.167 local terms energy: -165.326780 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -564.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850761 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.240 local terms energy: -157.581940 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.389 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: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -564.886436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.886436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.886436 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.021 local terms energy: -158.353819 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -551.665784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665784 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.013 local terms energy: -153.697977 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -548.993452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993452 (E_RNA) where: Base-Base interactions energy: -389.948 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.761 local terms energy: -158.284758 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -542.998864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.998864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998864 (E_RNA) where: Base-Base interactions energy: -396.695 where: short stacking energy: -148.595 Base-Backbone interact. energy: 1.037 local terms energy: -147.690774 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -368.701216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.701216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.701216 (E_RNA) where: Base-Base interactions energy: -245.555 where: short stacking energy: -108.333 Base-Backbone interact. energy: 0.549 local terms energy: -123.695034 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -26.397 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -352.387365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.387365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.387365 (E_RNA) where: Base-Base interactions energy: -232.749 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.195 local terms energy: -119.442778 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -24.427 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -200.683039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.683039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.683039 (E_RNA) where: Base-Base interactions energy: -103.211 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.347 local terms energy: -97.125041 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: 0.616 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -586.480487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480487 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.001 local terms energy: -168.083796 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -578.581337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581337 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.008 local terms energy: -153.495056 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -563.446513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.446513 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.054 local terms energy: -159.514096 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -563.365623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365623 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.244 local terms energy: -155.233185 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -27.084 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: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -553.301467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.301467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301467 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.002 local terms energy: -146.991627 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -541.681336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.681336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.681336 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.006 local terms energy: -150.081168 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -525.832133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.832133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832133 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.997 local terms energy: -137.706951 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.030 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: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -368.223957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.223957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.223957 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -100.519 Base-Backbone interact. energy: -0.650 local terms energy: -136.455565 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -327.623399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.623399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.623399 (E_RNA) where: Base-Base interactions energy: -220.482 where: short stacking energy: -86.060 Base-Backbone interact. energy: 0.115 local terms energy: -107.256869 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -21.290 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -136.142029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.142029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.142029 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -45.904 Base-Backbone interact. energy: -0.044 local terms energy: -79.177113 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -582.126661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126661 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.000 local terms energy: -160.702153 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -27.363 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: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -574.447199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.447199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.447199 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.076 local terms energy: -163.955850 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -566.951686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.951686 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.027 local terms energy: -163.755494 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -45.046 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -559.683422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.683422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683422 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.320 local terms energy: -153.014386 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -563.740600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740600 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.041 local terms energy: -155.481139 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -536.604488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.604488 (E_RNA) where: Base-Base interactions energy: -393.100 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.220 local terms energy: -143.620227 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -525.067885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.067885 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.020 local terms energy: -147.717588 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -353.933511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.933511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.933511 (E_RNA) where: Base-Base interactions energy: -231.203 where: short stacking energy: -94.526 Base-Backbone interact. energy: -0.656 local terms energy: -122.074195 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -330.418777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.418777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.418777 (E_RNA) where: Base-Base interactions energy: -209.936 where: short stacking energy: -90.241 Base-Backbone interact. energy: -1.163 local terms energy: -119.320341 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -20.793 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -137.016811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.016811 (E_RNA) where: Base-Base interactions energy: -42.797 where: short stacking energy: -37.905 Base-Backbone interact. energy: 3.545 local terms energy: -97.765121 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -583.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100926 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.005 local terms energy: -160.256474 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -586.568184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.568184 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.003 local terms energy: -165.909780 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -573.534897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534897 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.292 local terms energy: -172.917988 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.928 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: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -556.120984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.120984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120984 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.008 local terms energy: -154.177158 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.727 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -547.969127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969127 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.003 local terms energy: -153.028105 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.251 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: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -521.510710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.510710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.510710 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -151.016 Base-Backbone interact. energy: -1.214 local terms energy: -129.115555 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -523.216992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.216992 (E_RNA) where: Base-Base interactions energy: -377.938 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.106 local terms energy: -146.666284 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.058 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: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -341.275871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.275871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.275871 (E_RNA) where: Base-Base interactions energy: -215.102 where: short stacking energy: -88.377 Base-Backbone interact. energy: -0.546 local terms energy: -125.627848 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -337.818018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.818018 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.348 local terms energy: -106.700621 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -8.133 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -135.830447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.830447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.830447 (E_RNA) where: Base-Base interactions energy: -40.827 where: short stacking energy: -33.914 Base-Backbone interact. energy: 0.234 local terms energy: -95.237472 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -601.506954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506954 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.011 local terms energy: -167.688807 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -563.618123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618123 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.007 local terms energy: -161.945839 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -572.828945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.828945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828945 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -160.268 Base-Backbone interact. energy: -1.055 local terms energy: -163.609609 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -565.342985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.342985 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.240 local terms energy: -163.048396 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -543.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.145308 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.025 local terms energy: -155.490906 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.112 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -553.220323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220323 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.401 local terms energy: -160.814107 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -532.572709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.572709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.572709 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.073 local terms energy: -149.944013 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.774 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -360.119616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.119616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.119616 (E_RNA) where: Base-Base interactions energy: -234.483 where: short stacking energy: -106.069 Base-Backbone interact. energy: -0.251 local terms energy: -125.385848 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -25.397 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -322.174512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.174512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.174512 (E_RNA) where: Base-Base interactions energy: -209.747 where: short stacking energy: -91.568 Base-Backbone interact. energy: -0.375 local terms energy: -112.052768 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -146.925796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.925796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.925796 (E_RNA) where: Base-Base interactions energy: -48.004 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.119 local terms energy: -99.211533 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -594.432921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432921 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.698 local terms energy: -171.811450 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -562.115560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.115560 (E_RNA) where: Base-Base interactions energy: -393.438 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.131 local terms energy: -168.546572 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.433 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -565.857073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.857073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857073 (E_RNA) where: Base-Base interactions energy: -404.507 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.050 local terms energy: -161.300007 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.272 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -554.324258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324258 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.012 local terms energy: -149.996036 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -551.432664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432664 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.069 local terms energy: -161.143627 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -551.612295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.612295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612295 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.002 local terms energy: -157.228869 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -543.921436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.921436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.921436 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.124 local terms energy: -152.444006 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -354.096736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.096736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.096736 (E_RNA) where: Base-Base interactions energy: -240.211 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.387 local terms energy: -113.498870 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -329.793792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.793792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.793792 (E_RNA) where: Base-Base interactions energy: -216.721 where: short stacking energy: -96.793 Base-Backbone interact. energy: -0.190 local terms energy: -112.883055 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -152.627935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.627935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.627935 (E_RNA) where: Base-Base interactions energy: -70.524 where: short stacking energy: -50.340 Base-Backbone interact. energy: -1.884 local terms energy: -80.219751 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: 1.540 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: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -590.690385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690385 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -163.036 Base-Backbone interact. energy: 1.796 local terms energy: -173.622948 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -575.518120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.518120 (E_RNA) where: Base-Base interactions energy: -409.934 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.604 local terms energy: -164.979993 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -28.175 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -564.454775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454775 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.051 local terms energy: -164.305429 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.510 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: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -566.700791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.700791 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.245 local terms energy: -149.017187 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -24.256 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: 3.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -544.864979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.864979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.864979 (E_RNA) where: Base-Base interactions energy: -394.984 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.244 local terms energy: -149.637508 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -20.700 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -554.064899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.064899 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.002 local terms energy: -154.641536 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -532.892843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.892843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892843 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.637 local terms energy: -152.058054 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -343.381130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.381130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.381130 (E_RNA) where: Base-Base interactions energy: -245.538 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.276 local terms energy: -97.567041 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -316.251418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.251418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.251418 (E_RNA) where: Base-Base interactions energy: -202.193 where: short stacking energy: -87.601 Base-Backbone interact. energy: -1.601 local terms energy: -112.457070 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -133.148434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.148434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.148434 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -36.213 Base-Backbone interact. energy: -0.486 local terms energy: -90.732942 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: 6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -597.985157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985157 (E_RNA) where: Base-Base interactions energy: -425.329 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -172.654882 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -51.374 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: 476 Temperature: 0.950000 Total energy: -575.975488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975488 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.036 local terms energy: -166.646774 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -573.030936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030936 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.002 local terms energy: -163.332466 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -570.881838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881838 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.069 local terms energy: -172.655713 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -545.864035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.864035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.864035 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.004 local terms energy: -150.286479 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -47.478 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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -546.355824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355824 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.085 local terms energy: -153.479495 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -533.298949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.298949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.298949 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.001 local terms energy: -140.148977 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -49.325 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -345.884562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.884562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.884562 (E_RNA) where: Base-Base interactions energy: -229.495 where: short stacking energy: -92.569 Base-Backbone interact. energy: -0.562 local terms energy: -115.827899 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -335.481472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.481472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.481472 (E_RNA) where: Base-Base interactions energy: -228.383 where: short stacking energy: -100.017 Base-Backbone interact. energy: -2.065 local terms energy: -105.033624 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -134.351953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.351953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.351953 (E_RNA) where: Base-Base interactions energy: -50.920 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.225 local terms energy: -83.207258 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: 0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -595.839355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839355 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.005 local terms energy: -172.940004 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -579.700428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700428 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.759 local terms energy: -163.858398 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -554.298106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.298106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298106 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.750 local terms energy: -156.819884 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -542.375918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.375918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.375918 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.290 local terms energy: -150.925254 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -23.258 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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -548.860212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860212 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.056 local terms energy: -150.546647 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -550.581921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.581921 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.001 local terms energy: -162.248531 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -526.754076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.754076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754076 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -151.707 Base-Backbone interact. energy: 0.046 local terms energy: -142.070280 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -22.130 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -344.566859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.566859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.566859 (E_RNA) where: Base-Base interactions energy: -232.984 where: short stacking energy: -95.530 Base-Backbone interact. energy: -1.470 local terms energy: -110.113419 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -335.842118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.842118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.842118 (E_RNA) where: Base-Base interactions energy: -225.131 where: short stacking energy: -94.918 Base-Backbone interact. energy: 0.478 local terms energy: -111.188617 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -155.817520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.817520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.817520 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.591 local terms energy: -84.344350 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -584.377191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377191 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.001 local terms energy: -167.548722 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -586.094838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.094838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094838 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.158 local terms energy: -170.850730 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -569.866593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866593 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.004 local terms energy: -168.689234 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -567.484854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484854 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.329 local terms energy: -159.687571 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -21.502 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -560.707444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707444 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.165 local terms energy: -156.559900 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -534.783874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.783874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.783874 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.025 local terms energy: -146.254756 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -45.031 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: 478 Temperature: 1.200000 Total energy: -524.699986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.699986 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.524 local terms energy: -136.404522 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -368.702493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.702493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.702493 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.037 local terms energy: -129.671276 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -330.831862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.831862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.831862 (E_RNA) where: Base-Base interactions energy: -212.177 where: short stacking energy: -85.479 Base-Backbone interact. energy: 1.439 local terms energy: -120.094130 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -190.511776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.511776 (E_RNA) where: Base-Base interactions energy: -93.962 where: short stacking energy: -53.425 Base-Backbone interact. energy: -1.421 local terms energy: -95.383259 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -588.835355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835355 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.003 local terms energy: -172.325424 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -585.745634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745634 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.001 local terms energy: -171.254349 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -26.397 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: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -574.326829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326829 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.004 local terms energy: -158.569186 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -563.059801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.059801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.059801 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -152.229 Base-Backbone interact. energy: 1.340 local terms energy: -153.871419 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -555.462047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462047 (E_RNA) where: Base-Base interactions energy: -392.941 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.027 local terms energy: -162.494427 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -23.271 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -539.596210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596210 (E_RNA) where: Base-Base interactions energy: -380.228 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.005 local terms energy: -159.362474 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -524.799578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.799578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799578 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.325 local terms energy: -151.863785 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -318.520698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.520698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.520698 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.141 local terms energy: -115.858470 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -334.899212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.899212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.899212 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -98.036 Base-Backbone interact. energy: 1.150 local terms energy: -104.213563 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -216.427761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.427761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.427761 (E_RNA) where: Base-Base interactions energy: -116.089 where: short stacking energy: -53.390 Base-Backbone interact. energy: -0.087 local terms energy: -100.801532 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.655 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: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -587.116310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.116310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116310 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.002 local terms energy: -172.321315 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -588.921854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921854 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.003 local terms energy: -171.667686 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -565.649981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649981 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -157.956129 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.420 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -544.431144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431144 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.020 local terms energy: -151.892976 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.069 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -535.939632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.939632 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.001 local terms energy: -154.366857 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.901 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: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -531.840235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.840235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.840235 (E_RNA) where: Base-Base interactions energy: -375.062 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.128 local terms energy: -156.650145 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.918 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -520.812538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.812538 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.501 local terms energy: -148.824588 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.420 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: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -330.015951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.015951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.015951 (E_RNA) where: Base-Base interactions energy: -203.294 where: short stacking energy: -89.963 Base-Backbone interact. energy: -0.117 local terms energy: -126.604659 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -334.334044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.334044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.334044 (E_RNA) where: Base-Base interactions energy: -213.725 where: short stacking energy: -86.011 Base-Backbone interact. energy: -1.976 local terms energy: -118.633517 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -210.348317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.348317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.348317 (E_RNA) where: Base-Base interactions energy: -112.599 where: short stacking energy: -52.424 Base-Backbone interact. energy: -0.896 local terms energy: -96.854159 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -4.424 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: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -588.668258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668258 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.002 local terms energy: -172.068882 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -575.723793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723793 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.004 local terms energy: -161.627121 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -570.883875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.883875 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.001 local terms energy: -163.572449 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.866 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -555.451480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.451480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451480 (E_RNA) where: Base-Base interactions energy: -389.169 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.384 local terms energy: -166.843995 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -550.709542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709542 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.007 local terms energy: -165.470580 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -546.541548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.541548 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.583 local terms energy: -163.158988 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -534.878738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.878738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878738 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -155.157 Base-Backbone interact. energy: 1.453 local terms energy: -143.685654 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.457 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -369.877509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.877509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.877509 (E_RNA) where: Base-Base interactions energy: -252.578 where: short stacking energy: -112.112 Base-Backbone interact. energy: -1.631 local terms energy: -115.668738 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -336.283620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.283620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.283620 (E_RNA) where: Base-Base interactions energy: -232.226 where: short stacking energy: -97.044 Base-Backbone interact. energy: -2.982 local terms energy: -101.075087 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -214.867476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.867476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.867476 (E_RNA) where: Base-Base interactions energy: -114.167 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.579 local terms energy: -100.120631 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -3.203 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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -592.739398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739398 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.004 local terms energy: -164.759857 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -573.840406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840406 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.294 local terms energy: -164.987320 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.597 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -586.906074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906074 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.001 local terms energy: -174.087284 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -571.903997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903997 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.001 local terms energy: -169.948387 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -52.163 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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -559.084877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.084877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084877 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.027 local terms energy: -157.828065 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -547.828363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.828363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.828363 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -145.411 Base-Backbone interact. energy: -0.060 local terms energy: -151.497332 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -531.889545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.889545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.889545 (E_RNA) where: Base-Base interactions energy: -387.910 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.517 local terms energy: -143.462876 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -45.647 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -376.307149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.307149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.307149 (E_RNA) where: Base-Base interactions energy: -265.378 where: short stacking energy: -113.826 Base-Backbone interact. energy: 1.045 local terms energy: -111.974131 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -27.615 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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -361.704447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.704447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.704447 (E_RNA) where: Base-Base interactions energy: -248.443 where: short stacking energy: -108.397 Base-Backbone interact. energy: -0.233 local terms energy: -113.028978 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -235.758532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.758532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.758532 (E_RNA) where: Base-Base interactions energy: -148.448 where: short stacking energy: -72.124 Base-Backbone interact. energy: -0.520 local terms energy: -86.790362 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -584.931884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.931884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931884 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.007 local terms energy: -164.274971 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.861 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -581.080372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.080372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.080372 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.003 local terms energy: -168.968693 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -568.204481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204481 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.054 local terms energy: -156.743207 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -51.366 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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -562.044495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.044495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.044495 (E_RNA) where: Base-Base interactions energy: -401.999 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.228 local terms energy: -159.816603 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -552.324591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.324591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324591 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.426 local terms energy: -162.837997 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.091 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -555.640549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.640549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640549 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.174 local terms energy: -153.997095 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -546.262990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.262990 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.003 local terms energy: -151.626810 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -392.106807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.106807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.106807 (E_RNA) where: Base-Base interactions energy: -263.422 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.510 local terms energy: -128.175054 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -339.135963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.135963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.135963 (E_RNA) where: Base-Base interactions energy: -228.119 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.256 local terms energy: -112.029333 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -209.410909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.410909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.410909 (E_RNA) where: Base-Base interactions energy: -115.866 where: short stacking energy: -65.195 Base-Backbone interact. energy: 2.756 local terms energy: -96.300741 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -586.771974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.771974 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.003 local terms energy: -175.977561 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -582.443103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.443103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.443103 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.591 local terms energy: -167.995696 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -552.457737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457737 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.008 local terms energy: -158.142769 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.690 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -564.461079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461079 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.020 local terms energy: -154.666427 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -561.520655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.520655 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.003 local terms energy: -163.357019 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -50.794 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: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -549.367378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367378 (E_RNA) where: Base-Base interactions energy: -394.051 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.078 local terms energy: -155.237971 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.797 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: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -527.442745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.442745 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.002 local terms energy: -156.312132 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -47.671 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -372.300824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.300824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.300824 (E_RNA) where: Base-Base interactions energy: -251.568 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.012 local terms energy: -120.721060 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -327.781157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.781157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.781157 (E_RNA) where: Base-Base interactions energy: -216.844 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.686 local terms energy: -110.251337 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -143.817251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.817251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.817251 (E_RNA) where: Base-Base interactions energy: -45.641 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.487 local terms energy: -97.688884 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -1.010 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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -600.443518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443518 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.423 local terms energy: -179.978623 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -586.025698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.025698 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.096 local terms energy: -173.111286 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -579.611810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.611810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611810 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.000 local terms energy: -173.040380 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.691 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -555.101306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101306 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.940 local terms energy: -154.817973 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.617 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -542.464981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.464981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464981 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.005 local terms energy: -155.487379 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.810 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: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -546.342380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342380 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.003 local terms energy: -158.916796 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -539.096255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.096255 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.977 local terms energy: -149.709097 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -420.736852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.736852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.736852 (E_RNA) where: Base-Base interactions energy: -288.302 where: short stacking energy: -115.810 Base-Backbone interact. energy: 1.544 local terms energy: -133.978883 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -329.575460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.575460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.575460 (E_RNA) where: Base-Base interactions energy: -211.896 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.284 local terms energy: -118.053258 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -142.101151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.101151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.101151 (E_RNA) where: Base-Base interactions energy: -43.792 where: short stacking energy: -36.426 Base-Backbone interact. energy: -1.577 local terms energy: -97.125055 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -589.671711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671711 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.009 local terms energy: -169.099980 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -586.546242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546242 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.536 local terms energy: -172.015095 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -575.147886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.147886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147886 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.001 local terms energy: -159.032875 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -27.419 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -574.620887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620887 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.001 local terms energy: -159.006904 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -564.393448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393448 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.007 local terms energy: -156.234517 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -537.049739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049739 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.172 local terms energy: -146.696921 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -524.760132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.760132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760132 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.074 local terms energy: -139.781142 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -449.280560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.280560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.280560 (E_RNA) where: Base-Base interactions energy: -310.234 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.048 local terms energy: -138.998371 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -33.933 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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -346.855874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.855874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.855874 (E_RNA) where: Base-Base interactions energy: -221.716 where: short stacking energy: -99.282 Base-Backbone interact. energy: -0.488 local terms energy: -124.652030 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -21.932 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -143.236351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.236351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.236351 (E_RNA) where: Base-Base interactions energy: -49.759 where: short stacking energy: -35.005 Base-Backbone interact. energy: -0.355 local terms energy: -93.122374 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -589.384289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.384289 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.248 local terms energy: -177.037915 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -583.966723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.966723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966723 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.239 local terms energy: -160.711570 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -562.579741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579741 (E_RNA) where: Base-Base interactions energy: -399.017 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.011 local terms energy: -163.551809 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.339 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: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -568.971709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.971709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971709 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.000 local terms energy: -159.873431 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -50.377 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: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -546.124757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.124757 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.011 local terms energy: -147.575011 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -51.525 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -539.137493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.137493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137493 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.147 local terms energy: -149.004196 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -516.913012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.913012 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.002 local terms energy: -144.553489 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -408.651508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.651508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.651508 (E_RNA) where: Base-Base interactions energy: -286.347 where: short stacking energy: -114.774 Base-Backbone interact. energy: -0.061 local terms energy: -123.027787 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -334.837901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.837901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.837901 (E_RNA) where: Base-Base interactions energy: -224.361 where: short stacking energy: -97.378 Base-Backbone interact. energy: 1.592 local terms energy: -112.827614 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -131.154209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.154209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.154209 (E_RNA) where: Base-Base interactions energy: -41.459 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.020 local terms energy: -90.709355 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -594.299875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.299875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299875 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.042 local terms energy: -171.723194 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -591.184747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184747 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.000 local terms energy: -163.778196 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -579.102330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.102330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102330 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.912 local terms energy: -166.735161 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -558.390537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390537 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.085 local terms energy: -159.503529 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -565.732957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732957 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.656 local terms energy: -169.829872 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.451 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: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -542.469182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.469182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.469182 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -151.032 Base-Backbone interact. energy: 0.694 local terms energy: -153.641785 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -522.463318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.463318 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.116 local terms energy: -143.521753 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -392.844380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.844380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844380 (E_RNA) where: Base-Base interactions energy: -269.442 where: short stacking energy: -108.919 Base-Backbone interact. energy: 0.096 local terms energy: -123.705853 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -333.640253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.640253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.640253 (E_RNA) where: Base-Base interactions energy: -223.402 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.328 local terms energy: -109.909775 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -149.294479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.294479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.294479 (E_RNA) where: Base-Base interactions energy: -64.103 where: short stacking energy: -55.207 Base-Backbone interact. energy: 1.487 local terms energy: -86.678436 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -601.795349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795349 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.042 local terms energy: -177.929829 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -51.832 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -592.952191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.952191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952191 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.001 local terms energy: -172.295427 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -52.009 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: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -562.713225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713225 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.090 local terms energy: -162.603229 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -27.732 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: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -534.661892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.661892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.661892 (E_RNA) where: Base-Base interactions energy: -384.096 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.006 local terms energy: -150.560293 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -558.360234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.360234 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.240 local terms energy: -156.987233 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -45.145 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -542.833140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.833140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833140 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.008 local terms energy: -152.619935 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -524.103524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.103524 (E_RNA) where: Base-Base interactions energy: -378.833 where: short stacking energy: -146.276 Base-Backbone interact. energy: -0.021 local terms energy: -145.250066 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -353.983312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.983312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.983312 (E_RNA) where: Base-Base interactions energy: -252.667 where: short stacking energy: -95.433 Base-Backbone interact. energy: 0.095 local terms energy: -101.411348 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -16.426 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -349.876735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.876735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.876735 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -108.956 Base-Backbone interact. energy: 0.670 local terms energy: -123.456755 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -128.866633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.866633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.866633 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -35.275 Base-Backbone interact. energy: -0.546 local terms energy: -82.981023 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -603.263456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263456 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -182.187703 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -578.851402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851402 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.626 local terms energy: -171.031892 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -564.418233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418233 (E_RNA) where: Base-Base interactions energy: -399.367 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.543 local terms energy: -165.155822 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.953 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: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -549.145518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.145518 (E_RNA) where: Base-Base interactions energy: -392.888 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.118 local terms energy: -156.139625 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -560.252960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.252960 (E_RNA) where: Base-Base interactions energy: -394.925 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.005 local terms energy: -165.322800 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -532.212275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.212275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212275 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -140.368 Base-Backbone interact. energy: 0.843 local terms energy: -148.811727 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.086 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: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -516.436344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436344 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.669 local terms energy: -136.603901 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -19.166 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -347.681910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.681910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.681910 (E_RNA) where: Base-Base interactions energy: -237.423 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.409 local terms energy: -109.850134 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -350.401187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.401187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.401187 (E_RNA) where: Base-Base interactions energy: -248.009 where: short stacking energy: -99.609 Base-Backbone interact. energy: -0.320 local terms energy: -102.072377 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -21.926 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: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -146.206881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.206881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.206881 (E_RNA) where: Base-Base interactions energy: -45.344 where: short stacking energy: -45.344 Base-Backbone interact. energy: 0.188 local terms energy: -101.050337 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -600.398920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398920 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.001 local terms energy: -182.218146 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -29.143 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: 491 Temperature: 0.950000 Total energy: -587.227778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.227778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227778 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.240 local terms energy: -171.270654 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -52.441 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: 491 Temperature: 1.000000 Total energy: -553.467973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.467973 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.216 local terms energy: -167.271569 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.904 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: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -560.865367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.865367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865367 (E_RNA) where: Base-Base interactions energy: -396.494 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.597 local terms energy: -163.775120 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -51.135 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -537.511920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.511920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511920 (E_RNA) where: Base-Base interactions energy: -389.210 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.027 local terms energy: -148.275001 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -26.401 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -543.165327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.165327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.165327 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.010 local terms energy: -153.189795 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.314 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: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -503.967838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.967838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.967838 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.732 local terms energy: -138.493536 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -39.161 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: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -349.028137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.028137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.028137 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -95.942 Base-Backbone interact. energy: 1.099 local terms energy: -123.371587 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -339.397061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.397061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.397061 (E_RNA) where: Base-Base interactions energy: -218.685 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.177 local terms energy: -120.535311 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -138.326305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.326305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.326305 (E_RNA) where: Base-Base interactions energy: -40.278 where: short stacking energy: -29.368 Base-Backbone interact. energy: -0.621 local terms energy: -97.427118 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -3.092 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: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -582.889978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.889978 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.282 local terms energy: -165.826304 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.060 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: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -591.889234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.889234 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.114 local terms energy: -177.603016 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -591.844314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844314 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.008 local terms energy: -168.988066 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -540.382243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.382243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382243 (E_RNA) where: Base-Base interactions energy: -388.165 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.018 local terms energy: -153.036350 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -552.613710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.613710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.613710 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.002 local terms energy: -164.240411 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -547.978449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.978449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978449 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.413 local terms energy: -160.494628 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.535 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: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -501.667842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.667842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.667842 (E_RNA) where: Base-Base interactions energy: -359.030 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.186 local terms energy: -142.452173 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -347.389166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.389166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.389166 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.825 local terms energy: -115.698227 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -308.526935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.526935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.526935 (E_RNA) where: Base-Base interactions energy: -212.968 where: short stacking energy: -95.483 Base-Backbone interact. energy: -0.026 local terms energy: -95.532977 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -144.067161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.067161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.067161 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.204 local terms energy: -88.869166 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: 1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -589.575986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.575986 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.044 local terms energy: -160.435055 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -573.792034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792034 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.315 local terms energy: -160.368827 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -593.059206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059206 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.003 local terms energy: -169.610431 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -554.106280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.106280 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.150 local terms energy: -157.364697 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -530.288704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288704 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -149.228 Base-Backbone interact. energy: -0.457 local terms energy: -144.944355 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -521.699681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.699681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.699681 (E_RNA) where: Base-Base interactions energy: -382.006 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.023 local terms energy: -139.670594 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -528.504929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.504929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504929 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.491 local terms energy: -153.506892 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -21.526 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -358.851708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.851708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.851708 (E_RNA) where: Base-Base interactions energy: -248.984 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.797 local terms energy: -109.071131 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -17.308 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: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -319.162679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.162679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.162679 (E_RNA) where: Base-Base interactions energy: -210.362 where: short stacking energy: -87.793 Base-Backbone interact. energy: 1.323 local terms energy: -110.123560 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -131.626506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.626506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.626506 (E_RNA) where: Base-Base interactions energy: -41.941 where: short stacking energy: -39.262 Base-Backbone interact. energy: 1.684 local terms energy: -91.369603 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -8.581 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: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -577.655779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655779 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.069 local terms energy: -163.473590 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -571.384974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384974 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.018 local terms energy: -162.528438 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -568.334598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334598 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.002 local terms energy: -159.187889 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -570.610329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610329 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.001 local terms energy: -158.263274 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -555.075843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075843 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.243 local terms energy: -166.290842 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -522.254454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.254454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.254454 (E_RNA) where: Base-Base interactions energy: -370.670 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.071 local terms energy: -151.513189 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -522.725617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.725617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.725617 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.723 local terms energy: -142.484784 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -342.047845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.047845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.047845 (E_RNA) where: Base-Base interactions energy: -228.481 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.367 local terms energy: -113.199218 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -347.774486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.774486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.774486 (E_RNA) where: Base-Base interactions energy: -235.986 where: short stacking energy: -93.628 Base-Backbone interact. energy: -1.566 local terms energy: -110.222603 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -138.319155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.319155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.319155 (E_RNA) where: Base-Base interactions energy: -58.453 where: short stacking energy: -47.777 Base-Backbone interact. energy: 0.180 local terms energy: -80.046221 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -592.326862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326862 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.012 local terms energy: -173.952102 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -53.728 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: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -591.993948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993948 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.001 local terms energy: -171.645996 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -560.245317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245317 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.361 local terms energy: -155.193620 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -548.703235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703235 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -156.168 Base-Backbone interact. energy: 2.164 local terms energy: -164.482280 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -22.636 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: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -546.571769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.571769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.571769 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.101 local terms energy: -163.553235 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -518.690399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.690399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.690399 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -141.234 Base-Backbone interact. energy: 0.294 local terms energy: -142.273596 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -520.158718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.158718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.158718 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.364 local terms energy: -150.107936 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -24.011 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: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -350.072568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.072568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.072568 (E_RNA) where: Base-Base interactions energy: -227.625 where: short stacking energy: -101.575 Base-Backbone interact. energy: -0.121 local terms energy: -122.326925 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -331.560423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.560423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.560423 (E_RNA) where: Base-Base interactions energy: -229.327 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.185 local terms energy: -102.048209 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -21.788 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: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -144.291353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.291353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.291353 (E_RNA) where: Base-Base interactions energy: -58.202 where: short stacking energy: -54.995 Base-Backbone interact. energy: 1.455 local terms energy: -88.298178 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -592.266599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.266599 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.000 local terms energy: -174.680434 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -581.487343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.487343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487343 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.042 local terms energy: -160.317353 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -573.228937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228937 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.218 local terms energy: -164.501060 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -552.768368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768368 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.104 local terms energy: -144.600680 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.022 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: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -522.767519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.767519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.767519 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.019 local terms energy: -135.550936 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -538.616111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.616111 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.358 local terms energy: -147.345818 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.733 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -517.333987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.333987 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.016 local terms energy: -144.839876 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -41.813 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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -367.404585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.404585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.404585 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -101.072 Base-Backbone interact. energy: -0.479 local terms energy: -130.411162 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -342.649718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.649718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.649718 (E_RNA) where: Base-Base interactions energy: -227.343 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.090 local terms energy: -115.216954 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -147.313003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.313003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.313003 (E_RNA) where: Base-Base interactions energy: -64.564 where: short stacking energy: -36.983 Base-Backbone interact. energy: -0.788 local terms energy: -81.961807 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: 2.239 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: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -595.916083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.916083 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.001 local terms energy: -171.520003 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -27.400 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: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -580.564909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564909 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.002 local terms energy: -167.213221 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.786 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: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -575.845309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.845309 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.029 local terms energy: -165.512321 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -559.853354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.853354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853354 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.130 local terms energy: -151.703194 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -517.819037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819037 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -136.325 Base-Backbone interact. energy: -0.066 local terms energy: -147.774493 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.850 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: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -542.621749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.621749 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.008 local terms energy: -157.653274 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.350 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -541.353741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.353741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.353741 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -142.209 Base-Backbone interact. energy: 1.769 local terms energy: -161.461005 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -28.000 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -344.484970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.484970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.484970 (E_RNA) where: Base-Base interactions energy: -230.068 where: short stacking energy: -95.306 Base-Backbone interact. energy: 1.870 local terms energy: -116.287490 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -333.956629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.956629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.956629 (E_RNA) where: Base-Base interactions energy: -229.507 where: short stacking energy: -91.160 Base-Backbone interact. energy: 0.815 local terms energy: -105.264307 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -15.875 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -135.856723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.856723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.856723 (E_RNA) where: Base-Base interactions energy: -53.812 where: short stacking energy: -45.557 Base-Backbone interact. energy: 1.815 local terms energy: -83.860167 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -2.756 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: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -594.766739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.766739 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.001 local terms energy: -165.957737 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.098 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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -582.613039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.613039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613039 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.002 local terms energy: -166.175220 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -578.911336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911336 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.005 local terms energy: -174.027674 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -552.471544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.471544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471544 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.083 local terms energy: -157.649628 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -572.604877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604877 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.002 local terms energy: -160.883009 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.216 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: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -517.250121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.250121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.250121 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.097 local terms energy: -135.361624 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -531.720734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.720734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720734 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -144.534 Base-Backbone interact. energy: 1.196 local terms energy: -153.441462 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -355.134832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.134832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.134832 (E_RNA) where: Base-Base interactions energy: -233.115 where: short stacking energy: -97.326 Base-Backbone interact. energy: -0.001 local terms energy: -123.165480 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -347.866843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.866843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.866843 (E_RNA) where: Base-Base interactions energy: -221.613 where: short stacking energy: -97.011 Base-Backbone interact. energy: -0.940 local terms energy: -125.328029 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -123.802316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.802316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.802316 (E_RNA) where: Base-Base interactions energy: -45.731 where: short stacking energy: -33.481 Base-Backbone interact. energy: 0.127 local terms energy: -78.495587 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: 7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -588.810967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810967 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.410 local terms energy: -165.911670 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -592.802959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802959 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.042 local terms energy: -162.390888 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.218 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -564.260277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.260277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.260277 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.006 local terms energy: -152.849986 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -552.165495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.165495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.165495 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.001 local terms energy: -156.303803 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -560.922226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922226 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.723305 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -524.514524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.514524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.514524 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.516 local terms energy: -134.670009 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -526.732753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.732753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.732753 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.007 local terms energy: -155.494103 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -351.559556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.559556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.559556 (E_RNA) where: Base-Base interactions energy: -240.508 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.232 local terms energy: -110.819325 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -328.345488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.345488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.345488 (E_RNA) where: Base-Base interactions energy: -218.716 where: short stacking energy: -88.517 Base-Backbone interact. energy: -0.741 local terms energy: -108.888019 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -137.486840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.486840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.486840 (E_RNA) where: Base-Base interactions energy: -50.275 where: short stacking energy: -42.152 Base-Backbone interact. energy: 0.134 local terms energy: -87.720945 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: 4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -592.691623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691623 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.243 local terms energy: -175.041331 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.460 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: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -577.357728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.357728 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.004 local terms energy: -158.276808 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -564.357062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357062 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.021 local terms energy: -156.831714 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -568.908074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908074 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.183 local terms energy: -166.804557 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -552.879286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.879286 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.295 local terms energy: -143.883879 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -533.232506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.232506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232506 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.382 local terms energy: -151.727096 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -534.859303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.859303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859303 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.006 local terms energy: -147.824326 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -340.591299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.591299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.591299 (E_RNA) where: Base-Base interactions energy: -222.917 where: short stacking energy: -96.087 Base-Backbone interact. energy: 0.989 local terms energy: -118.663568 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -14.518 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: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -365.580753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.580753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.580753 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -104.584 Base-Backbone interact. energy: 0.773 local terms energy: -128.970764 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -152.542691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.542691 (E_RNA) where: Base-Base interactions energy: -64.593 where: short stacking energy: -57.634 Base-Backbone interact. energy: -0.437 local terms energy: -87.512992 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -599.974226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974226 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.000 local terms energy: -167.634366 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -565.850307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.850307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850307 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.148 local terms energy: -166.431233 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -565.336482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336482 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.409 local terms energy: -160.539396 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -551.525151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.525151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.525151 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.215 local terms energy: -156.805711 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.851 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: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -567.001334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.001334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.001334 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.568 local terms energy: -162.141030 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -542.284547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.284547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.284547 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.212 local terms energy: -151.420531 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -521.846099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.846099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.846099 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.215 local terms energy: -142.691247 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -342.822132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.822132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.822132 (E_RNA) where: Base-Base interactions energy: -225.388 where: short stacking energy: -108.933 Base-Backbone interact. energy: -1.014 local terms energy: -116.420198 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -22.365 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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -348.367812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.367812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.367812 (E_RNA) where: Base-Base interactions energy: -239.177 where: short stacking energy: -95.560 Base-Backbone interact. energy: 0.569 local terms energy: -109.760501 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -17.876 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: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -126.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.500237 (E_RNA) where: Base-Base interactions energy: -36.791 where: short stacking energy: -33.374 Base-Backbone interact. energy: -0.006 local terms energy: -89.703321 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: 10.907 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 33411591 moves confirmed later: 39139568 all moves confirmed: 72551159 percent of confirmed moves: 9.068895 current total energy: -522.553800 recalc. total energy: -522.553800 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22260092 moves confirmed later: 24668407 all moves confirmed: 46928499 percent of confirmed moves: 5.866062 current total energy: -549.808249 recalc. total energy: -549.808249 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20078020 moves confirmed later: 21898141 all moves confirmed: 41976161 percent of confirmed moves: 5.247020 current total energy: -539.119724 recalc. total energy: -539.119724 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 24400768 moves confirmed later: 27483758 all moves confirmed: 51884526 percent of confirmed moves: 6.485566 current total energy: -512.294680 recalc. total energy: -512.294680 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 21368015 moves confirmed later: 23573838 all moves confirmed: 44941853 percent of confirmed moves: 5.617732 current total energy: -511.220457 recalc. total energy: -511.220457 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 24169945 moves confirmed later: 27157248 all moves confirmed: 51327193 percent of confirmed moves: 6.415899 current total energy: -502.186684 recalc. total energy: -502.186684 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 23517201 moves confirmed later: 26377958 all moves confirmed: 49895159 percent of confirmed moves: 6.236895 current total energy: -486.843301 recalc. total energy: -486.843301 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 24446113 moves confirmed later: 27622763 all moves confirmed: 52068876 percent of confirmed moves: 6.508610 current total energy: -286.112011 recalc. total energy: -286.112011 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 46333269 moves confirmed later: 55773485 all moves confirmed: 102106754 percent of confirmed moves: 12.763344 current total energy: -267.181201 recalc. total energy: -267.181201 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 52600785 moves confirmed later: 63804238 all moves confirmed: 116405023 percent of confirmed moves: 14.550628 current total energy: -68.592669 recalc. total energy: -68.592669 Time of doing 8000000 iterations: 6669.718 seconds